Information card for entry 2241348

Structure parameters

• Chemical name: 10a-Hydroxy-9-(3-nitrophenyl)-3,6-diphenyl-3,4,5,6,7,8a,9,10a-octahydro-1<i>H</i>-xanthene-1,8(2<i>H</i>)-dione
• Formula: C31 H27 N O6
• Calculated formula: C31 H27 N O6
• SMILES: C1(=O)C2=C(C[C@H](C1)c1ccccc1)O[C@@]1([C@@H]([C@H]2c2cccc(c2)N(=O)=O)C(=O)C[C@@H](C1)c1ccccc1)O
• Title of publication: Crystal structure of 10a-hydroxy-9-(3-nitrophenyl)-3,6-diphenyl-3,4,5,6,7,8a,9,10a-octahydro-1<i>H</i>-xanthene-1,8(2<i>H</i>)-dione
• Authors of publication: Zhang, Xin-Yuan; Hu, Bing-Xiang; Zhou, Ze-Yu; Zhou, Lei; Wang, Fang-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: 1510 - 1512
• a: 8.973 ± 0.004 Å
• b: 13.52 ± 0.006 Å
• c: 21.251 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2578 ± 2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes