Information card for entry 4026211

Structure parameters

• Formula: C30 H25 Br N2 O
• Calculated formula: C30 H25 Br N2 O
• SMILES: Brc1ccc([C@H]2c3c(c4ccccc4[n-]3)[C@H]([C@@H]([C@H](c3ccccc3)O)[NH2+]2)c2ccccc2)cc1
• Title of publication: Easy Access to Fully Functionalized Chiral Tetrahydro-β-Carboline Alkaloids
• Authors of publication: Takayoshi Arai; Makiko Wasai; Naota Yokoyama
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 2909 - 2912
• a: 10.2659 ± 0.0008 Å
• b: 16.5538 ± 0.0012 Å
• c: 16.9975 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2888.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1446
• Residual factor for significantly intense reflections: 0.137
• Weighted residual factors for significantly intense reflections: 0.3728
• Weighted residual factors for all reflections included in the refinement: 0.38
• Goodness-of-fit parameter for all reflections included in the refinement: 2.798
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No