Information card for entry 2205443

Structure parameters

• Chemical name: Bis(2-amino-7,7-dimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydroquinoline- 3-carbonitrile) monohydrate
• Formula: C18 H20 N3 O1.5
• Calculated formula: C18 H20 N3 O1.5
• SMILES: O=C1C2=C(NC(=C(C2c2ccccc2)C#N)N)CC(C1)(C)C.O
• Title of publication: 2-Amino-7,7-dimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile hemihydrate
• Authors of publication: Shujiang Tu; Jinpeng Zhang; Xiaotong Zhu; Jianing Xu; Qian Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o983 - o985
• a: 9.1652 ± 0.0013 Å
• b: 14.716 ± 0.002 Å
• c: 23.596 ± 0.003 Å
• α: 90°
• β: 93.918 ± 0.004°
• γ: 90°
• Cell volume: 3175.1 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• 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: 0.0866
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes