Information card for entry 2225153

Structure parameters

• Chemical name: Ethyl (2<i>S</i>,4<i>R</i>)-4-(4-bromophenyl)-2-hydroxy-5,10-dioxo-3,4,5,10- tetrahydro-2<i>H</i>-benzo[<i>g</i>]chromene-2-carboxylate
• Formula: C22 H17 Br O6
• Calculated formula: C22 H17 Br O6
• SMILES: CCOC(=O)[C@]1(O)C[C@H](c2ccc(cc2)Br)C2=C(O1)C(=O)c1c(C2=O)cccc1
• Title of publication: Ethyl (2<i>S</i>,4<i>R</i>)-4-(4-bromophenyl)-2-hydroxy-5,10-dioxo-3,4,5,10-tetrahydro-2<i>H</i>-benzo[<i>g</i>]chromene-2-carboxylate
• Authors of publication: Zhang, Wei; Wang, Yifeng; Zhang, Guangcun; Xu, Xiangsheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o388
• a: 8.2993 ± 0.0006 Å
• b: 9.9445 ± 0.0007 Å
• c: 12.4884 ± 0.001 Å
• α: 90°
• β: 96.323 ± 0.002°
• γ: 90°
• Cell volume: 1024.43 ± 0.13 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1084
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.122
• 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: Yes
• Has Fobs: Yes