Information card for entry 2021387

Structure parameters

• Chemical name: 1-(3-Chlorophenyl)-indolin-2-one
• Formula: C14 H10 Cl N O
• Calculated formula: C14 H10 Cl N O
• SMILES: C1(=O)Cc2ccccc2N1c1cc(ccc1)Cl
• Title of publication: Structures and phase transition of three isomers of 1-phenylindolin-2-one derivatives: 6-chloro-1-phenylindolin-2-one, 4-chloro-1-phenylindolin-2-one and 1-(3-chlorophenyl)indolin-2-one
• Authors of publication: Wang, Bing; Fang, Qi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• a: 11.1901 ± 0.0002 Å
• b: 13.6596 ± 0.0003 Å
• c: 8.0965 ± 0.0002 Å
• α: 90°
• β: 109.996 ± 0.001°
• γ: 90°
• Cell volume: 1162.96 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes