Information card for entry 2233987

Structure parameters

• Chemical name: 4-(4-Chlorophenyl)-3-cyano-7-(4-methoxyphenyl)-5-oxo-5,6,7,8-tetrahydro- 4<i>H</i>-chromen-2-aminium methanolate
• Formula: C24 H23 Cl N2 O4
• Calculated formula: C24 H23 Cl N2 O4
• SMILES: c1(ccc(cc1)Cl)[C@H]1C(=C([NH3+])OC2=C1C(=O)C[C@H](C2)c1ccc(cc1)OC)C#N.C[O-].c1(ccc(cc1)Cl)[C@@H]1C(=C([NH3+])OC2=C1C(=O)C[C@@H](C2)c1ccc(cc1)OC)C#N.C[O-]
• Title of publication: 4-(4-Chlorophenyl)-3-cyano-7-(4-methoxyphenyl)-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromen-2-aminium methanolate
• Authors of publication: Sun, Rong; Wang, Ke; Wu, Dong-Dong; Huang, Wei; Ou, Yang-Bing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o824
• a: 8.4408 ± 0.0012 Å
• b: 26.844 ± 0.004 Å
• c: 10.4615 ± 0.0013 Å
• α: 90°
• β: 100.398 ± 0.003°
• γ: 90°
• Cell volume: 2331.5 ± 0.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes