Information card for entry 2017660

Structure parameters

• Chemical name: 1-chloroacetyl-2,6-diphenyl-3-(propan-2-yl)piperidin-4-one oxime
• Formula: C22 H25 Cl N2 O2
• Calculated formula: C22 H25 Cl N2 O2
• SMILES: N1(C(=O)CCl)[C@H](c2ccccc2)[C@@H](C(C)C)C(=N\O)\C[C@@H]1c1ccccc1.N1(C(=O)CCl)[C@@H](c2ccccc2)[C@H](C(C)C)C(=N\O)\C[C@H]1c1ccccc1
• Title of publication: Different hydrogen-bonding modes in two closely related oximes
• Authors of publication: Dutkiewicz, Grzegorz; Yathirajan, H. S.; Ramachandran, R.; Kabilan, S.; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o274 - o278
• a: 9.469 ± 0.001 Å
• b: 16.658 ± 0.002 Å
• c: 12.653 ± 0.002 Å
• α: 90°
• β: 90.29 ± 0.01°
• γ: 90°
• Cell volume: 1995.8 ± 0.4 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes