Information card for entry 1513778

Structure parameters

• Formula: C18 H20 Br N O3
• Calculated formula: C18 H20 Br N O3
• SMILES: Brc1ccc(C(=O)O[C@@H]2C[C@@H]3C(=O)N4[C@@H]([C@H]2C3)CCCC4)cc1.Brc1ccc(C(=O)O[C@H]2C[C@H]3C(=O)N4[C@H]([C@@H]2C3)CCCC4)cc1
• Title of publication: Probing chemical space with alkaloid-inspired libraries.
• Authors of publication: McLeod, Michael C.; Singh, Gurpreet; Plampin, 3rd, James N; Rane, Digamber; Wang, Jenna L.; Day, Victor W.; Aubé, Jeffrey
• Journal of publication: Nature chemistry
• Year of publication: 2014
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 133 - 140
• a: 9.717 ± 0.005 Å
• b: 7.555 ± 0.004 Å
• c: 23.041 ± 0.012 Å
• α: 90°
• β: 99.168 ± 0.008°
• γ: 90°
• Cell volume: 1669.9 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0504
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No