Information card for entry 1513780

Structure parameters

• Formula: C22 H31 Br N2 O2
• Calculated formula: C22 H31 Br N2 O2
• SMILES: Brc1ccc(NC(=O)O[C@@H]2C[C@@H]3[C@@H](N4[C@@H]([C@H]2C3)CCCC4)CCCC)cc1.Brc1ccc(NC(=O)O[C@H]2C[C@H]3[C@H](N4[C@H]([C@@H]2C3)CCCC4)CCCC)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: 12.5683 ± 0.0004 Å
• b: 17.2 ± 0.0006 Å
• c: 9.5705 ± 0.0003 Å
• α: 90°
• β: 91.062 ± 0.001°
• γ: 90°
• Cell volume: 2068.55 ± 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: 0.0239
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No