Information card for entry 2215200

Structure parameters

• Chemical name: trans-3-(2-Chloro-3-quinolyl)-1-phenyl-2,3-epoxypropan-1-one
• Formula: C18 H12 Cl N O2
• Calculated formula: C18 H12 Cl N O2
• SMILES: Clc1nc2c(cc1[C@H]1O[C@@H]1C(=O)c1ccccc1)cccc2.Clc1nc2c(cc1[C@@H]1O[C@H]1C(=O)c1ccccc1)cccc2
• Title of publication: <i>trans</i>-3-(2-Chloro-3-quinolyl)-1-phenyl-2,3-epoxypropan-1-one
• Authors of publication: Raouf Boulcina; Sofiane Bouacida; Thierry Roisnel; Abdelmadjid Debache
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3795 - o3796
• a: 11.0782 ± 0.0019 Å
• b: 9.6177 ± 0.0019 Å
• c: 13.352 ± 0.003 Å
• α: 90°
• β: 96.511 ± 0.009°
• γ: 90°
• Cell volume: 1413.4 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes