Information card for entry 4028008

Structure parameters

• Formula: C31 H32 N2 O4 S
• Calculated formula: C31 H32 N2 O4 S
• SMILES: S(=O)(=O)(N[C@H](c1ccccc1)[C@](NCc1ccccc1)(C(=O)OCC)Cc1ccccc1)c1ccccc1.S(=O)(=O)(N[C@@H](c1ccccc1)[C@@](NCc1ccccc1)(C(=O)OCC)Cc1ccccc1)c1ccccc1
• Title of publication: Memory of Chirality (MOC) Concept in Imino-Aldol Reaction: Enantioselective Synthesis of α,β-Diamino Esters and Aziridines
• Authors of publication: Manas K. Ghorai; Koena Ghosh; A. K. Yadav; Y. Nanaji; Sandipan Halder; Masthanvali Sayyad
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 2311 - 2326
• a: 11.951 ± 0.005 Å
• b: 11.17 ± 0.005 Å
• c: 19.919 ± 0.005 Å
• α: 90°
• β: 91.076 ± 0.005°
• γ: 90°
• Cell volume: 2658.6 ± 1.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.2001
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.214
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No