Information card for entry 2237341

Structure parameters

• Chemical name: 9-(2,4-Dinitrophenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1<i>H</i>- xanthene-1,8(2<i>H</i>)-dione
• Formula: C23 H24 N2 O7
• Calculated formula: C23 H24 N2 O7
• SMILES: C12=C(C(=O)CC(C1)(C)C)C(C1=C(CC(CC1=O)(C)C)O2)c1c(cc(cc1)N(=O)=O)N(=O)=O
• Title of publication: 9-(2,4-Dinitrophenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1<i>H</i>-xanthene-1,8(2<i>H</i>)-dione
• Authors of publication: Sureshbabu, N.; Sughanya, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o281
• a: 9.7733 ± 0.0003 Å
• b: 19.6193 ± 0.0005 Å
• c: 11.7922 ± 0.0003 Å
• α: 90°
• β: 109.603 ± 0.001°
• γ: 90°
• Cell volume: 2130.05 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0853
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes