Information card for entry 4032458

Structure parameters

• Formula: C11 H8 N2
• Calculated formula: C11 H8 N2
• SMILES: [nH]1c2cccnc2c2ccccc12
• 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: 12.1155 ± 0.0007 Å
• b: 3.9036 ± 0.0002 Å
• c: 18.1199 ± 0.0013 Å
• α: 90°
• β: 107.25 ± 0.007°
• γ: 90°
• Cell volume: 818.42 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections: 0.107
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0464
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No