Carren Nyapola, David O Juma, Sizwe J Zamisa, Eric M Njogu, Bernard Omondi
{"title":"2-Amino-4-ferrocenyl-5-oxo-5 6 7, 8-tetra-hydro-4H-chromene-3-carbo-nitrile一水。","authors":"Carren Nyapola, David O Juma, Sizwe J Zamisa, Eric M Njogu, Bernard Omondi","doi":"10.1107/S2414314625004687","DOIUrl":null,"url":null,"abstract":"<p><p>In the title hydrate, [Fe(C<sub>5</sub>H<sub>5</sub>)(C<sub>15</sub>H<sub>13</sub>N<sub>2</sub>O<sub>2</sub>)]·H<sub>2</sub>O, the pendent ferrocenyl substituent is significantly rotated against the chromene backbone, with a torsion angle of 56.8 (2)°. Rotational disorder is observed in one of the Cp rings of the ferrocenyl substituents. The crystal packing is consolidated by a network of O-H⋯N, O-H⋯O, N-H⋯O and N-H⋯π hydrogen bonds, prominently involving a solvent water mol-ecule. The water mol-ecule functions as both a hydrogen-bond donor and acceptor, bridging adjacent mol-ecules, leading to the formation of a layer with a distinctive hydrogen-bonded motif propagating parallel to the <i>bc</i> plane.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 Pt 5","pages":"x250468"},"PeriodicalIF":0.0000,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12142392/pdf/","citationCount":"0","resultStr":"{\"title\":\"2-Amino-4-ferrocenyl-5-oxo-5,6,7,8-tetra-hydro-4<i>H</i>-chromene-3-carbo-nitrile monohydrate.\",\"authors\":\"Carren Nyapola, David O Juma, Sizwe J Zamisa, Eric M Njogu, Bernard Omondi\",\"doi\":\"10.1107/S2414314625004687\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>In the title hydrate, [Fe(C<sub>5</sub>H<sub>5</sub>)(C<sub>15</sub>H<sub>13</sub>N<sub>2</sub>O<sub>2</sub>)]·H<sub>2</sub>O, the pendent ferrocenyl substituent is significantly rotated against the chromene backbone, with a torsion angle of 56.8 (2)°. Rotational disorder is observed in one of the Cp rings of the ferrocenyl substituents. The crystal packing is consolidated by a network of O-H⋯N, O-H⋯O, N-H⋯O and N-H⋯π hydrogen bonds, prominently involving a solvent water mol-ecule. The water mol-ecule functions as both a hydrogen-bond donor and acceptor, bridging adjacent mol-ecules, leading to the formation of a layer with a distinctive hydrogen-bonded motif propagating parallel to the <i>bc</i> plane.</p>\",\"PeriodicalId\":94324,\"journal\":{\"name\":\"IUCrData\",\"volume\":\"10 Pt 5\",\"pages\":\"x250468\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2025-05-30\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12142392/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"IUCrData\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1107/S2414314625004687\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2025/5/1 0:00:00\",\"PubModel\":\"eCollection\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"IUCrData","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1107/S2414314625004687","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/5/1 0:00:00","PubModel":"eCollection","JCR":"","JCRName":"","Score":null,"Total":0}
In the title hydrate, [Fe(C5H5)(C15H13N2O2)]·H2O, the pendent ferrocenyl substituent is significantly rotated against the chromene backbone, with a torsion angle of 56.8 (2)°. Rotational disorder is observed in one of the Cp rings of the ferrocenyl substituents. The crystal packing is consolidated by a network of O-H⋯N, O-H⋯O, N-H⋯O and N-H⋯π hydrogen bonds, prominently involving a solvent water mol-ecule. The water mol-ecule functions as both a hydrogen-bond donor and acceptor, bridging adjacent mol-ecules, leading to the formation of a layer with a distinctive hydrogen-bonded motif propagating parallel to the bc plane.
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