Information card for entry 2226405

Structure parameters

• Chemical name: (<i>RS</i>)-1-(1-Acetylindolin-5-yl)-2-chloropropan-1-one
• Formula: C13 H14 Cl N O2
• Calculated formula: C13 H14 Cl N O2
• SMILES: O=C(c1ccc2c(c1)CCN2C(=O)C)C(Cl)C
• Title of publication: (<i>RS</i>)-1-(1-Acetylindolin-5-yl)-2-chloropropan-1-one
• Authors of publication: Yang, Xue-Mei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1617
• a: 8.4748 ± 0.0005 Å
• b: 9.0928 ± 0.0005 Å
• c: 9.4952 ± 0.0005 Å
• α: 112.071 ± 0.001°
• β: 110.345 ± 0.001°
• γ: 99.913 ± 0.001°
• Cell volume: 595.92 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes