Information card for entry 2204038

Structure parameters

• Chemical name: 3-(3-chloro-3-methyl-1,2,3,4-tetrahydrocarbazole-2-yl)-propanenitrile
• Formula: C16 H17 Cl N2
• Calculated formula: C16 H17 Cl N2
• SMILES: Cl[C@@]1(Cc2c3ccccc3[nH]c2C[C@@H]1CCC#N)C.Cl[C@]1(Cc2c3ccccc3[nH]c2C[C@H]1CCC#N)C
• Title of publication: 3-(3-Chloro-3-methyl-1,2,3,4-tetrahydrocarbazole-2-yl)propanenitrile
• Authors of publication: Shi, Hai-Jian; Hu, Yue-Fei; Hu, Hong-Wen
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o1380 - o1381
• a: 14.81 ± 0.003 Å
• b: 7.94 ± 0.01 Å
• c: 12.049 ± 0.002 Å
• α: 90°
• β: 99.99 ± 0.1°
• γ: 90°
• Cell volume: 1395.4 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0947
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No