Information card for entry 2214359

Structure parameters

• Chemical name: (<i>S</i>)-2-(1-Benzyl-5-bromo-1<i>H</i>-indol-3-yl)-2-hydroxy-<i>N</i>- methylacetamide
• Formula: C18 H17 Br N2 O2
• Calculated formula: C18 H17 Br N2 O2
• SMILES: Brc1ccc2c(c1)c(cn2Cc1ccccc1)[C@@H](C(=O)NC)O
• Title of publication: (<i>S</i>)-2-(1-Benzyl-5-bromo-1<i>H</i>-indol-3-yl)-2-hydroxy-<i>N</i>-methylacetamide
• Authors of publication: Lu, Hai-Hua; Chen, Cai-Bao; Hong-Ming Dong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3261 - o3261
• a: 4.5759 ± 0.0006 Å
• b: 9.4134 ± 0.0011 Å
• c: 18.54 ± 0.002 Å
• α: 90°
• β: 95.049 ± 0.002°
• γ: 90°
• Cell volume: 795.51 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes