Information card for entry 2212984

Structure parameters

• Chemical name: Ethyl trans-3-(2-chloro-6,7-dimethylquinolin-3-yl)-1- cyclohexylaziridine-2-carboxylate
• Formula: C22 H27 Cl N2 O2
• Calculated formula: C22 H27 Cl N2 O2
• SMILES: Clc1nc2c(cc1[C@@H]1N(C3CCCCC3)[C@H]1C(=O)OCC)cc(c(c2)C)C.Clc1nc2c(cc1[C@H]1N(C3CCCCC3)[C@@H]1C(=O)OCC)cc(c(c2)C)C
• Title of publication: Ethyl <i>trans</i>-3-(2-chloro-6,7-dimethylquinolin-3-yl)-1-cyclohexylaziridine-2-carboxylate
• Authors of publication: Abdelmalek Bouraiou; Ali Belfaitah; Sofiane Bouacida; Patricia Benard-Rocherulle; Bertrand Carboni
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1626 - o1628
• a: 9.8735 ± 0.0008 Å
• b: 10.587 ± 0.0002 Å
• c: 11.538 ± 0.0002 Å
• α: 68.421 ± 0.004°
• β: 85.758 ± 0.004°
• γ: 65.125 ± 0.003°
• Cell volume: 1012.83 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0942
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes