Information card for entry 2233406

Structure parameters

• Chemical name: (4<i>R</i>,7<i>S</i>)-2-Amino-4-(3,4-dimethoxyphenyl)-5-oxo-7-phenyl- 5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile monohydrate
• Formula: C24 H24 N2 O5
• Calculated formula: C24 H24 N2 O5
• Title of publication: (4<i>R</i>,7<i>S</i>)-2-Amino-4-(3,4-dimethoxyphenyl)-5-oxo-7-phenyl-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile monohydrate
• Authors of publication: Sun, Rong; Wu, Dong-Dong; Wang, Ke; Huang, Wei; Ou, Yang-Bing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o409 - o410
• a: 29.008 ± 0.016 Å
• b: 16.146 ± 0.008 Å
• c: 12.068 ± 0.006 Å
• α: 90°
• β: 110.486 ± 0.009°
• γ: 90°
• Cell volume: 5295 ± 5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes