Information card for entry 2234226

Structure parameters

• Chemical name: 3-Chloro-4-methylquinolin-2(1<i>H</i>)-one
• Formula: C10 H8 Cl N O
• Calculated formula: C10 H8 Cl N O
• SMILES: Clc1c(=O)[nH]c2c(c1C)cccc2
• Title of publication: 3-Chloro-4-methylquinolin-2(1<i>H</i>)-one
• Authors of publication: Kassem, Mohamed G.; Ghabbour, Hazem A.; Abdel-Aziz, Hatem A.; Fun, Hoong-Kun; Ooi, Chin Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1043
• a: 3.9361 ± 0.0002 Å
• b: 12.9239 ± 0.0006 Å
• c: 17.1019 ± 0.0007 Å
• α: 90°
• β: 100.197 ± 0.004°
• γ: 90°
• Cell volume: 856.23 ± 0.07 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: 0.043
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes