Information card for entry 2201935

Structure parameters

• Chemical name: Ethyl 3-(1-benzoyl-3-phenylaziridin-2-yl)propenoate
• Formula: C20 H19 N O3
• Calculated formula: C20 H19 N O3
• SMILES: O(C(=O)/C=C/[C@H]1N([C@@H]1c1ccccc1)C(=O)c1ccccc1)CC.O(C(=O)/C=C/[C@@H]1N([C@H]1c1ccccc1)C(=O)c1ccccc1)CC
• Title of publication: Ethyl 3-(1-benzoyl-3-phenylaziridin-2-yl)propenoate
• Authors of publication: Batsanov, Andrei S.; Dutton, William M.; Steel, Patrick G.; Aldous, David J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o509 - o510
• a: 10.746 ± 0.001 Å
• b: 14.319 ± 0.001 Å
• c: 10.998 ± 0.001 Å
• α: 90°
• β: 93.52 ± 0.01°
• γ: 90°
• Cell volume: 1689.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0699
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes