Information card for entry 2202821

Structure parameters

• Chemical name: 3-Amino-1-(4-fluorophenyl)-3a,3b,6,7-tetrahydrobenzo[4,5]indene-2-carbonitrile
• Formula: C20 H17 F N2
• Calculated formula: C20 H17 F N2
• SMILES: Fc1ccc(cc1)[C@H]1C(=C(N)[C@@H]2[C@H]1CCc1ccccc21)C#N.Fc1ccc(cc1)[C@@H]1C(=C(N)[C@H]2[C@@H]1CCc1ccccc21)C#N
• Title of publication: 3-Amino-1-(4-fluorophenyl)-3a,3b,6,7-tetrahydrobenz[4,5]indene-2-carbonitrile
• Authors of publication: Shi, Daqing; Rong, Liangce; Wang, Juxian; Wang, Xiangshan; Hu, Hongwen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: o1562 - o1563
• a: 11.516 ± 0.002 Å
• b: 9.71 ± 0.001 Å
• c: 14.914 ± 0.002 Å
• α: 90°
• β: 103.97 ± 0.01°
• γ: 90°
• Cell volume: 1618.4 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 0.828
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes