Information card for entry 4024845

Structure parameters

• Formula: C23 H23 N O3 S
• Calculated formula: C23 H23 N O3 S
• SMILES: S(=O)(=O)(N1C[C@@H](O[C@H](C1)c1ccccc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Enantioselective Syntheses of Morpholines and Their Homologues via SN2-Type Ring Opening of Aziridines and Azetidines with Haloalcohols
• Authors of publication: Manas K. Ghorai; Dipti Shukla; Kalpataru Das
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 7013 - 7022
• a: 8.508 ± 0.005 Å
• b: 10.467 ± 0.005 Å
• c: 22.375 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1992.6 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No