Information card for entry 2238285

Structure parameters

• Chemical name: 1-[(6-Chloropyridin-3-yl)methyl]-10-nitro-1,2,3,5,6,7,8,9-octahydro-5,9-methanoimidazo[1,2-<i>a</i>]azocin-5-ol
• Formula: C16 H19 Cl N4 O3
• Calculated formula: C16 H19 Cl N4 O3
• SMILES: Clc1ncc(CN2C3N(CC2)[C@]2(O)C[C@H](C=3N(=O)=O)CCC2)cc1.Clc1ncc(CN2C3N(CC2)[C@@]2(O)C[C@@H](C=3N(=O)=O)CCC2)cc1
• Title of publication: 1-[(6-Chloropyridin-3-yl)methyl]-10-nitro-1,2,3,5,6,7,8,9-octahydro-5,9-methanoimidazo[1,2-<i>a</i>]azocin-5-ol
• Authors of publication: Cui, Shu-Xia; Zhang, Guang-You; Tian, Zhong-Zhen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1015
• a: 13.3975 ± 0.0014 Å
• b: 18.7124 ± 0.0018 Å
• c: 6.5721 ± 0.0008 Å
• α: 90°
• β: 97.897 ± 0.01°
• γ: 90°
• Cell volume: 1632 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1241
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1902
• Weighted residual factors for all reflections included in the refinement: 0.2171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes