Information card for entry 1513779

Structure parameters

• Formula: C20 H26 Br N O4
• Calculated formula: C20 H26 Br N O4
• SMILES: Brc1ccc(C(=O)O[C@H]2C[C@H]3CCCC(=O)N4[C@]3(CC2)CCC4)cc1.O.Brc1ccc(C(=O)O[C@@H]2C[C@@H]3CCCC(=O)N4[C@@]3(CC2)CCC4)cc1.O
• 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: 15.7732 ± 0.0006 Å
• b: 8.3002 ± 0.0003 Å
• c: 15.3015 ± 0.0006 Å
• α: 90°
• β: 111.867 ± 0.002°
• γ: 90°
• Cell volume: 1859.15 ± 0.12 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.1857
• Weighted residual factors for all reflections included in the refinement: 0.1868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No