Powder Diffraction最新文献

Crystal structure of resmetirom heminonahydrate Form CSI, C ₁₇ H ₁₂ Cl ₂ N ₆ O ₄ (H ₂ O) ₄ 半氨基水合稀土的晶体结构：c17h12cl2n6o4 (h2o) 4

4区材料科学

Powder Diffraction Pub Date : 2025-11-28 DOI: 10.1017/s0885715625101115

James A. Kaduk, Nicholas C. Boaz, Anja Došen, Thomas N. Blanton

{"title":"Crystal structure of resmetirom heminonahydrate Form CSI, C 17 H 12 Cl 2 N 6 O 4 (H 2 O) 4","authors":"James A. Kaduk, Nicholas C. Boaz, Anja Došen, Thomas N. Blanton","doi":"10.1017/s0885715625101115","DOIUrl":"https://doi.org/10.1017/s0885715625101115","url":null,"abstract":"Abstract The crystal structure of resmetirom heminonahydrate Form CSI has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Form CSI had been described previously as a dihydrate. Resmetirom heminonahydrate Form CSI crystallizes in space group P-1 (#2) with a = 11.3094(23), b = 15.158(6), c = 16.570(7) Å, α = 67.405(13), β = 74.425(7), γ = 69.526(7)°, V = 2,427.2(4) Å 3 , and Z = 4 at 298 K. The crystal structure consists of layers of resmetirom molecules parallel to the bc -plane. These layers are separated by water-rich layers also parallel to the bc -plane. A strong N–H···O links the two resmetirom molecules. The equivalent amino group in the other molecule acts as a donor to a water molecule. A number of C–H···O and C–H···N hydrogen bonds also contribute to the lattice energy. Water molecules act as donors to both O and N in the resmetirom molecules. The structure is more complicated than a hydrogen-bonded framework of resmetirom molecules with water in the pores. The powder pattern has been submitted to the International Centre for Diffraction Data (ICDD) for inclusion in the Powder Diffraction File ™ (PDF ® ).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"40 4","pages":"285-293"},"PeriodicalIF":0.0,"publicationDate":"2025-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147903639","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Proposed crystal structure of protriptyline hydrochloride Form A, C ₁₉ H ₂₂ NCl 盐酸丙替林A型c19h22ncl的晶体结构

4区材料科学

Powder Diffraction Pub Date : 2025-11-21 DOI: 10.1017/s0885715625101024

James A. Kaduk, Anja Došen, Thomas N. Blanton

{"title":"Proposed crystal structure of protriptyline hydrochloride Form A, C 19 H 22 NCl","authors":"James A. Kaduk, Anja Došen, Thomas N. Blanton","doi":"10.1017/s0885715625101024","DOIUrl":"https://doi.org/10.1017/s0885715625101024","url":null,"abstract":"Abstract The crystal structure of protriptyline hydrochloride has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Protriptyline hydrochloride crystallizes in space group P2 1 /n (#14) with a = 10.10772(19), b = 32.0908(6), c = 10.45302(21) Å, β = 92.8748(10)°, V = 3,386.33(15) Å 3 , and Z = 8 at 298 K. The crystal structure contains the expected N–H···Cl hydrogen bonds, which link the cations and anions into crankshaft-shaped chains along the c -axis. The cations and the anions form layers parallel to the ac -plane, with van der Waals interactions between the layers. The powder pattern has been submitted to the International Centre for Diffraction Data (ICDD ® ) for inclusion in the Powder Diffraction File ™ (PDF ® ).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"40 4","pages":"335-341"},"PeriodicalIF":0.0,"publicationDate":"2025-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.cambridge.org/core/services/aop-cambridge-core/content/view/438DA89089A7475DC2704AC95E90450C/S0885715625101024a.pdf/div-class-title-proposed-crystal-structure-of-protriptyline-hydrochloride-form-a-c-span-class-sub-span-class-bold-19-span-span-h-span-class-sub-span-class-bold-22-span-span-ncl-div.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147910913","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Proposed crystal structure of dequalinium chloride Form A, C ₃₀ H ₄₀ N ₄ Cl ₂ 形式A， c30h40n4cl 2的氯脱铵晶体结构

4区材料科学

Powder Diffraction Pub Date : 2025-11-21 DOI: 10.1017/s0885715625101036

James A. Kaduk, Anja Došen, Thomas N. Blanton

{"title":"Proposed crystal structure of dequalinium chloride Form A, C 30 H 40 N 4 Cl 2","authors":"James A. Kaduk, Anja Došen, Thomas N. Blanton","doi":"10.1017/s0885715625101036","DOIUrl":"https://doi.org/10.1017/s0885715625101036","url":null,"abstract":"Abstract The crystal structure of Form A of dequalinium chloride has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Dequalinium chloride Form A crystallizes in space group P4 2 2 1 2 (#94) with a = 26.2671(8), c = 9.1119(4) Å, V = 6,286.9(4) Å 3 , and Z = 8 at 298 K. Despite the conventional representation of the cation, the ring N atoms are not positively charged. The positive charges are distributed on the ring carbon atoms ortho and para to these N atoms. The central decyl chain conformation is more kinked than the all- trans that might be expected in the solid state, but contains only one unusual torsion angle. The crystal structure consists of an array of dequalinium cations, with chloride anions located in regions between the cations. There are short stacks of roughly parallel rings in multiple directions. There is only one classical hydrogen bond in the structure, N–H···Cl between one of the amino groups and one of the chloride anions. Several C–H···Cl hydrogen bonds are prominent, involving ring, chain, and methyl hydrogen atoms as donors. Particularly noteworthy are the hydrogen bonds from the first and second C atoms at each end of the decyl chain. The powder pattern has been submitted to the International Centre for Diffraction Data (ICDD) for inclusion in the Powder Diffraction File ™ (PDF ® ).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"40 4","pages":"328-334"},"PeriodicalIF":0.0,"publicationDate":"2025-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.cambridge.org/core/services/aop-cambridge-core/content/view/613FFA1083EFB0901EE5DD75B8FB6D19/S0885715625101036a.pdf/div-class-title-proposed-crystal-structure-of-dequalinium-chloride-form-a-c-span-class-sub-span-class-bold-30-span-span-h-span-class-sub-span-class-bold-40-span-span-n-span-class-sub-span-class-bold-4-span-span-cl-span-class-sub-span-class-bold-2-span-span-div.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147914148","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Crystal structure of racemic afoxolaner, C ₂₆ H ₁₇ ClF ₉ N ₃ O ₃ 外消旋剂c26h17clf9n3o3的晶体结构

4区材料科学

Powder Diffraction Pub Date : 2025-11-18 DOI: 10.1017/s0885715625101048

James A. Kaduk, Anja Došen, Thomas N. Blanton

{"title":"Crystal structure of racemic afoxolaner, C 26 H 17 ClF 9 N 3 O 3","authors":"James A. Kaduk, Anja Došen, Thomas N. Blanton","doi":"10.1017/s0885715625101048","DOIUrl":"https://doi.org/10.1017/s0885715625101048","url":null,"abstract":"Abstract The crystal structure of racemic afoxolaner has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Afoxolaner crystallizes in space group P2 1 /a (#14) with a = 9.6014(6), b = 14.0100(11), c = 39.477(10) Å, β = 94.389(7)°, V = 5,294.7(17) Å 3 , and Z = 8 at 298 K. The crystal structure consists of layers of molecules parallel to the ab -plane. The boundaries of the layers are rich in halogens. Within the layers, there is parallel stacking of rings along both the a - and b -axes. Two classical N–H···O hydrogen bonds link the two independent molecules into dimers. The powder pattern has been submitted to the International Centre for Diffraction Data (ICDD ® ) for inclusion in the Powder Diffraction File ™ (PDF ® ).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"40 4","pages":"321-327"},"PeriodicalIF":0.0,"publicationDate":"2025-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.cambridge.org/core/services/aop-cambridge-core/content/view/AE58EEDF2E0FA3A1642BABB07F718918/S0885715625101048a.pdf/div-class-title-crystal-structure-of-racemic-afoxolaner-c-span-class-sub-26-span-h-span-class-sub-17-span-clf-span-class-sub-9-span-n-span-class-sub-3-span-o-span-class-sub-3-span-div.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147900510","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Crystal structure of Form 2 of racemic reboxetine mesylate, (C ₁₉ H ₂₄ NO ₃ )(CH ₃ O ₃ S) 外消旋甲磺酸雷波西汀（c19h24no3）（ch3o3s）形式2的晶体结构

4区材料科学

Powder Diffraction Pub Date : 2025-09-05 DOI: 10.1017/s0885715625100973

James A. Kaduk, Anja Došen, Thomas N. Blanton

{"title":"Crystal structure of Form 2 of racemic reboxetine mesylate, (C 19 H 24 NO 3 )(CH 3 O 3 S)","authors":"James A. Kaduk, Anja Došen, Thomas N. Blanton","doi":"10.1017/s0885715625100973","DOIUrl":"https://doi.org/10.1017/s0885715625100973","url":null,"abstract":"Abstract The crystal structure of a new form of racemic reboxetine mesylate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Reboxetine mesylate crystallizes in space group P2 1 /c (#14) with a = 14.3054(8), b = 18.0341(4), c = 16.7924(11) Å, β = 113.4470(17)°, V = 3,974.47(19) Å 3 , and Z = 8 at 298 K. The crystal structure consists of double columns of anions and cations along the a -axis. Strong N–H···O hydrogen bonds link the cations and anions into zig-zag chains along the a -axis. The powder pattern has been submitted to the International Centre for Diffraction Data (ICDD ® ) for inclusion in the Powder Diffraction File ™ (PDF ® ).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"40 4","pages":"349-356"},"PeriodicalIF":0.0,"publicationDate":"2025-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.cambridge.org/core/services/aop-cambridge-core/content/view/3CB75D3EACD06D8116EB338930C4BD3E/S0885715625100973a.pdf/div-class-title-crystal-structure-of-form-2-of-racemic-reboxetine-mesylate-c-span-class-sub-span-class-bold-19-span-span-h-span-class-sub-span-class-bold-24-span-span-no-span-class-sub-span-class-bold-3-span-span-ch-span-class-sub-span-class-bold-3-span-span-o-span-class-sub-span-class-bold-3-span-span-s-div.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147889207","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Powder X-ray diffraction of tafamidis Form 1, C ₁₄ H ₇ Cl ₂ NO ₃ 形式1，c14h7cl2no3的粉末x射线衍射

4区材料科学

Powder Diffraction Pub Date : 2025-08-28 DOI: 10.1017/s0885715625100936

Tawnee M. Ens, James A. Kaduk, Anja Došen, Thomas N. Blanton

{"title":"Powder X-ray diffraction of tafamidis Form 1, C 14 H 7 Cl 2 NO 3","authors":"Tawnee M. Ens, James A. Kaduk, Anja Došen, Thomas N. Blanton","doi":"10.1017/s0885715625100936","DOIUrl":"https://doi.org/10.1017/s0885715625100936","url":null,"abstract":"Abstract The crystal structure of tafamidis has been independently resolved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Tafamidis crystallizes in space group P2 1 /c (#14) with a = 3.787093(6), b = 14.97910(4), c = 22.93751(7) Å, β = 90.92672(19)°, V = 1,301.012(4) Å 3 , and Z = 4 at 295 K. The crystal structure consists of stacks of molecules along the a -axis. The molecules are inclined to this axis; the mean plane is (−4, 2, 11). Strong centrosymmetric O–H⋅⋅⋅O hydrogen bonds exist between carboxylic acid groups. The molecules are linked along the b -axis by C–H⋅⋅⋅N hydrogen bonds. Two C–H⋅⋅⋅Cl hydrogen bonds also contribute to the lattice energy. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File ™ (PDF ® ).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"40 4","pages":"411-413"},"PeriodicalIF":0.0,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.cambridge.org/core/services/aop-cambridge-core/content/view/E56F7E439751F849D3335DEDBFCAAA5C/S0885715625100936a.pdf/div-class-title-powder-x-ray-diffraction-of-tafamidis-form-1-c-span-class-sub-14-span-h-span-class-sub-7-span-cl-span-class-sub-2-span-no-span-class-sub-3-span-div.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147900913","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Crystal structure of quizartinib hydrate, C ₂₉ H ₃₂ N ₆ O ₄ S•(H ₂ O) _1/3 水合物奎替尼c29h32n6o4s•（h2o） 1/3的晶体结构

4区材料科学

Powder Diffraction Pub Date : 2025-08-11 DOI: 10.1017/s0885715625000533

James A. Kaduk, Anja Došen, Thomas N. Blanton

{"title":"Crystal structure of quizartinib hydrate, C 29 H 32 N 6 O 4 S•(H 2 O) 1/3","authors":"James A. Kaduk, Anja Došen, Thomas N. Blanton","doi":"10.1017/s0885715625000533","DOIUrl":"https://doi.org/10.1017/s0885715625000533","url":null,"abstract":"Abstract The crystal structure of quizartinib hydrate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Quizartinib hydrate crystallizes in space group P-1 (#2) with a = 13.9133(9), b = 17.877(3), c = 19.8459(30) Å, α = 115.080(5), β = 93.768(5), γ = 100.831(5)°, V = 4,332.1(6) Å 3 , and Z = 6 at 298 K. In the complex crystal structure, the molecules are generally oriented parallel to the (110) plane. Two of the independent molecules are linked into dimers by N–H···O or N–H···N hydrogen bonds. Each molecule exhibits a unique pattern of C–H···O, C–H···N, or C–H···S hydrogen bonds. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File ™ (PDF ® ).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"40 3","pages":"224-230"},"PeriodicalIF":0.0,"publicationDate":"2025-08-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.cambridge.org/core/services/aop-cambridge-core/content/view/5BB958A846A8EA132B2D7AE64B35A038/S0885715625000533a.pdf/div-class-title-crystal-structure-of-quizartinib-hydrate-c-span-class-sub-29-span-h-span-class-sub-32-span-n-span-class-sub-6-span-o-span-class-sub-4-span-s-h-span-class-sub-2-span-o-span-class-sub-1-3-span-div.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147912375","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Proposed crystal structure of cabotegravir, C ₁₉ H ₁₇ F ₂ N ₃ O ₅ 提出了c19h17f2n3o5的晶体结构

4区材料科学

Powder Diffraction Pub Date : 2025-08-01 DOI: 10.1017/s0885715625100924

James A. Kaduk, Anja Došen, Thomas N. Blanton

{"title":"Proposed crystal structure of cabotegravir, C 19 H 17 F 2 N 3 O 5","authors":"James A. Kaduk, Anja Došen, Thomas N. Blanton","doi":"10.1017/s0885715625100924","DOIUrl":"https://doi.org/10.1017/s0885715625100924","url":null,"abstract":"Abstract The crystal structure of cabotegravir has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Cabotegravir crystallizes in space group P2 1 2 1 2 (#18) with a = 31.4706(11), b = 13.4934(3), c = 8.43811(12) Å, V = 3,583.201(18) Å 3 , and Z = 8 at 298 K. The crystal structure consists of stacks of roughly parallel molecules along the c -axis. The molecules form layers parallel to the bc -plane. O–H···O hydrogen bonds link one of the two independent molecules into chains along the b -axis. The powder pattern has been submitted to the International Centre for Diffraction Data (ICDD ® ) for inclusion in the Powder Diffraction File ™ (PDF ® ).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"40 4","pages":"357-363"},"PeriodicalIF":0.0,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.cambridge.org/core/services/aop-cambridge-core/content/view/46540D714F0606A660B2E67BE84EC3C8/S0885715625100924a.pdf/div-class-title-proposed-crystal-structure-of-cabotegravir-c-span-class-sub-span-class-bold-19-span-span-h-span-class-sub-span-class-bold-17-span-span-f-span-class-sub-span-class-bold-2-span-span-n-span-class-sub-span-class-bold-3-span-span-o-span-class-sub-span-class-bold-5-span-span-div.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147331316","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Crystal structure of repotrectinib, C ₁₈ H ₁₈ FN ₅ O ₂ repotrectinib， c18h18fn5o2的晶体结构

4区材料科学

Powder Diffraction Pub Date : 2025-06-20 DOI: 10.1017/s0885715625100882

James A. Kaduk, Anja Došen, Thomas N. Blanton

引用次数: 0

Crystal structure of palovarotene, C ₂₇ H ₃₀ N ₂ O ₂ 古瓦罗婷的晶体结构，c27h30n2o

4区材料科学

Powder Diffraction Pub Date : 2025-06-19 DOI: 10.1017/s0885715625100869

James A. Kaduk, Anja Došen, Thomas N. Blanton

引用次数: 0