Information card for entry 2210289

Structure parameters

• Formula: C10 H8 Cl N O2
• Calculated formula: C10 H8 Cl N O2
• SMILES: Clc1cc2cc([nH]c2cc1)C(=O)OC
• Title of publication: Methyl 5-chloro-1<i>H</i>-indole-2-carboxylate
• Authors of publication: Butcher, Ray J.; Yathirajan, H. S.; Ashalatha, B. V.; Narayana, B.; Sarojini, B. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3915 - o3917
• a: 12.786 ± 0.002 Å
• b: 4.007 ± 0.0007 Å
• c: 19.04 ± 0.003 Å
• α: 90°
• β: 103.932 ± 0.002°
• γ: 90°
• Cell volume: 946.8 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0583
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes