Information card for entry 2007034

Structure parameters

• Chemical name: 8-(2-Bromo-4-methylanilino)-9-hydroxy-4-methyl-7,8,9,10-tetrahydro-7,8- benzocoumarin
• Formula: C21 H20 Br N O3
• Calculated formula: C21 H20 Br N O3
• SMILES: Brc1c(N[C@H]2Cc3ccc4c(cc(=O)oc4c3C[C@@H]2O)C)ccc(c1)C.Brc1c(N[C@@H]2Cc3ccc4c(cc(=O)oc4c3C[C@H]2O)C)ccc(c1)C
• Title of publication: 8-(2-Bromo-4-methylanilino)-9-hydroxy-4-methyl-7,8,9,10-tetrahydro-7,8-benzocoumarin
• Authors of publication: Kandasamy Chinnakali; Hoong-Kun Fun; Kamaraj Sriraghavan; Vayalakkavoor T.Ramakrishnan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 2
• Pages of publication: IUC9800003
• a: 19.897 ± 0.0018 Å
• b: 11.878 ± 0.002 Å
• c: 8.0208 ± 0.0012 Å
• α: 90°
• β: 97.204 ± 0.01°
• γ: 90°
• Cell volume: 1880.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1175
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for all reflections: 0.1225
• Weighted residual factors for significantly intense reflections: 0.1026
• Goodness-of-fit parameter for all reflections: 0.833
• Goodness-of-fit parameter for significantly intense reflections: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No