Information card for entry 2230605

Structure parameters

• Chemical name: (±)-4a-(4-Nitrobenzyl)-2,3,4,4a-tetrahydro-1<i>H</i>-carbazole
• Formula: C19 H18 N2 O2
• Calculated formula: C19 H18 N2 O2
• SMILES: N1=C2C(c3ccccc13)(Cc1ccc(N(=O)=O)cc1)CCCC2
• Title of publication: (±)-4a-(4-Nitrobenzyl)-2,3,4,4a-tetrahydro-1<i>H</i>-carbazole
• Authors of publication: Zhou, Hua; Ou, Shi-Yi; Yan, Ri-An; Liao, Xiao-Jian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1573
• a: 8.7266 ± 0.0003 Å
• b: 16.6916 ± 0.0006 Å
• c: 11.0857 ± 0.0004 Å
• α: 90°
• β: 105.79 ± 0.004°
• γ: 90°
• Cell volume: 1553.82 ± 0.1 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0498
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes