Information card for entry 2236818

Structure parameters

• Chemical name: 2-[5-Bromo-1-(3-chlorobenzyl)-2-methyl-1<i>H</i>-indol-3-yl]acetic acid
• Formula: C18 H15 Br Cl N O2
• Calculated formula: C18 H15 Br Cl N O2
• SMILES: Brc1ccc2n(c(c(c2c1)CC(=O)O)C)Cc1cc(Cl)ccc1
• Title of publication: 2-[5-Bromo-1-(3-chlorobenzyl)-2-methyl-1<i>H</i>-indol-3-yl]acetic acid
• Authors of publication: Elkady, Mahmoud; Keck, Peter R. W. E. F.; Schollmeyer, Dieter; Laufer, Stefan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3396
• a: 8.5386 ± 0.0011 Å
• b: 10.0157 ± 0.001 Å
• c: 11.0821 ± 0.0012 Å
• α: 109.221 ± 0.008°
• β: 106.229 ± 0.009°
• γ: 101.886 ± 0.009°
• Cell volume: 811.52 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0862
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes