Information card for entry 2018237

Structure parameters

• Common name: 6-chloro-2-oxindole
• Chemical name: 6-chloroindolin-2-one
• Formula: C8 H6 Cl N O
• Calculated formula: C8 H6 Cl N O
• SMILES: O=C1Cc2c(N1)cc(cc2)Cl
• Title of publication: 6-Chloro-2-oxindole: X-ray and DFT-calculated study
• Authors of publication: Hachuła, Barbara; Zerzucha, Piotr; Zubko, Maciej; Kusz, Joachim
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o413 - o416
• a: 4.2475 ± 0.0001 Å
• b: 12.3838 ± 0.0002 Å
• c: 14.0372 ± 0.0002 Å
• α: 90°
• β: 92.898 ± 0.002°
• γ: 90°
• Cell volume: 737.42 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0263
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes