Information card for entry 2226972

Structure parameters

• Chemical name: 3,3,6,6-Tetramethyl-9-(2-nitrophenyl)-3,4,6,7-tetrahydro-2<i>H</i>-xanthene-1, 8(5<i>H</i>,9<i>H</i>)-dione
• Formula: C23 H25 N O5
• Calculated formula: C23 H25 N O5
• SMILES: O1C2=C(C(=O)CC(C2)(C)C)C(C2=C1CC(CC2=O)(C)C)c1cccc(N(=O)=O)c1
• Title of publication: 3,3,6,6-Tetramethyl-9-(2-nitrophenyl)-3,4,6,7-tetrahydro-2<i>H</i>-xanthene-1,8(5<i>H</i>,9<i>H</i>)-dione
• Authors of publication: Mo, Yingming; Zang, Hong-Jun; Cheng, Bo-Wen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2129
• a: 12.199 ± 0.002 Å
• b: 10.51 ± 0.002 Å
• c: 32.484 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4164.8 ± 1.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes