Information card for entry 2214358

Structure parameters

• Chemical name: Ethyl 2-(1-benzyl-5-bromo-1<i>H</i>-indol-3-yl)-2-hydroxyacetate
• Formula: C19 H18 Br N O3
• Calculated formula: C19 H18 Br N O3
• SMILES: CCOC(=O)C(c1cn(c2c1cc(Br)cc2)Cc1ccccc1)O
• Title of publication: Ethyl 2-(1-benzyl-5-bromo-1<i>H</i>-indol-3-yl)-2-hydroxyacetate
• Authors of publication: Hong-Ming Dong; Cai-Bao Chen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3262 - o3263
• a: 8.9104 ± 0.0007 Å
• b: 9.4736 ± 0.0007 Å
• c: 20.5732 ± 0.0016 Å
• α: 90°
• β: 92.056 ± 0.001°
• γ: 90°
• Cell volume: 1735.5 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0654
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes