Information card for entry 4022825

Structure parameters

• Formula: C24 H22 N2 O2 S
• Calculated formula: C24 H22 N2 O2 S
• SMILES: S(=O)(=O)(N1[C@@H]2[C@H](N=C1c1ccccc1)c1c(cccc1)CC2)c1ccc(cc1)C.S(=O)(=O)(N1[C@H]2[C@@H](N=C1c1ccccc1)c1c(cccc1)CC2)c1ccc(cc1)C
• Title of publication: Studies on the Reaction of Aziridines with Nitriles and Carbonyls: Synthesis of Imidazolines and Oxazolidines
• Authors of publication: Shikha Gandhi; Alakesh Bisai; B. A. Bhanu Prasad; Vinod K. Singh
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 2133 - 2142
• a: 11.497 ± 0.005 Å
• b: 10.691 ± 0.005 Å
• c: 16.431 ± 0.005 Å
• α: 90 ± 0.005°
• β: 92.002 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2018.4 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.2373
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No