Information card for entry 4021833

Structure parameters

• Chemical name: Syn-N-[(cis-1-benzenesulfonyl-2-chloro-3-(4-chlorophenyl) aziridin-2-yl)phenylmethyl]isopropylamine
• Formula: C24 H24 Cl2 N2 O2 S
• Calculated formula: C24 H24 Cl2 N2 O2 S
• SMILES: N1([C@]([C@H]1c1ccc(Cl)cc1)(Cl)[C@@H](NC(C)C)c1ccccc1)S(=O)(=O)c1ccccc1.N1([C@@]([C@@H]1c1ccc(Cl)cc1)(Cl)[C@H](NC(C)C)c1ccccc1)S(=O)(=O)c1ccccc1
• Title of publication: Synthesis of 2-Chloro-2-imidoylaziridines via Aza-Darzens-type Reaction of 3,3-Dichloro-1-azaallylic Anions and N-(Arylsulfonyl)imines
• Authors of publication: Nicola Giubellina; Sven Mangelinckx; Karl W. Törnroos; Norbert De Kimpe
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 5881 - 5887
• a: 13.9628 ± 0.0005 Å
• b: 11.9516 ± 0.0004 Å
• c: 15.2533 ± 0.0005 Å
• α: 90°
• β: 116.052 ± 0.001°
• γ: 90°
• Cell volume: 2286.81 ± 0.13 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.0334
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No