Information card for entry 1545650

Structure parameters

• Common name: PM_I_2C
• Chemical name: <i>cis</i>-[3-(2-Chloro-6-methylquinolin-3-yl)oxiran-2-yl](<i>p</i>-tolyl)methanone
• Formula: C20 H16 Cl N O2
• Calculated formula: C20 H16 Cl N O2
• SMILES: Clc1nc2c(cc(C)cc2)cc1[C@H]1O[C@H]1C(=O)c1ccc(C)cc1.Clc1nc2c(cc(C)cc2)cc1[C@@H]1O[C@@H]1C(=O)c1ccc(C)cc1
• Title of publication: <i>cis</i>-[3-(2-Chloro-6-methylquinolin-3-yl)oxiran-2-yl](<i>p</i>-tolyl)methanone
• Authors of publication: Preveena, Narasimhamurthy; Hosamani, Amar A.; Praveen, Managutti; Nagendrappa, Gopalpur; Guru Row, Tayur N.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 3
• Pages of publication: x170434
• a: 7.412 ± 0.002 Å
• b: 10.963 ± 0.004 Å
• c: 11.07 ± 0.004 Å
• α: 105.124 ± 0.018°
• β: 95.633 ± 0.018°
• γ: 104.398 ± 0.017°
• Cell volume: 828.2 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0511
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes