Information card for entry 4032457

Structure parameters

• Formula: C11 H8 N2
• Calculated formula: C11 H8 N2
• SMILES: c12cnccc1c1ccccc1[nH]2
• Title of publication: A Unified Approach to the Isomeric α-, β-, γ-, and δ-Carbolines via their 6,7,8,9-Tetrahydro Counterparts.
• Authors of publication: Yan, Qiao; Gin, Emma; Banwell, Martin G.; Willis, Anthony C.; Carr, Paul D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 8
• Pages of publication: 4328 - 4335
• a: 5.844 ± 0.0001 Å
• b: 9.814 ± 0.0001 Å
• c: 14.4195 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 827.002 ± 0.017 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for all reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0001
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No