Information card for entry 2205215

Structure parameters

• Chemical name: 5,6,7-Trimethoxy-2,3-dihydro-1H,8H-benzo[a]pyrrolo[3,4-c]carbazole-1,3-dione dimethyl sulfoxide solvate
• Formula: C23 H22 N2 O6 S
• Calculated formula: C23 H22 N2 O6 S
• SMILES: c12c3ccccc3[nH]c1c1c(c3c2C(=O)NC3=O)cc(c(c1OC)OC)OC.S(=O)(C)C
• Title of publication: 5,6,7-Trimethoxy-2,3-dihydro-1<i>H</i>,8<i>H</i>-benzo[<i>a</i>]pyrrolo[3,4-<i>c</i>]carbazole-1,3-dione dimethyl sulfoxide solvate
• Authors of publication: Christian Peifer; Schollmeyer, Dieter; Gerd Dannhardt
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o724 - o725
• a: 7.994 ± 0.002 Å
• b: 20.04 ± 0.004 Å
• c: 13.644 ± 0.004 Å
• α: 90°
• β: 106.586 ± 0.012°
• γ: 90°
• Cell volume: 2094.8 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1118
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.1702
• Weighted residual factors for all reflections included in the refinement: 0.1874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes