Information card for entry 4028009

Structure parameters

• Formula: C32 H33 N3 O6 S
• Calculated formula: C32 H33 N3 O6 S
• SMILES: S(=O)(=O)(N[C@H](c1cccc(N(=O)=O)c1)[C@@](NCc1ccccc1)(Cc1ccccc1)C(=O)OCC)c1ccc(cc1)C.S(=O)(=O)(N[C@@H](c1cccc(N(=O)=O)c1)[C@](NCc1ccccc1)(Cc1ccccc1)C(=O)OCC)c1ccc(cc1)C
• 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: 10.816 ± 0.005 Å
• b: 11.834 ± 0.005 Å
• c: 13.362 ± 0.005 Å
• α: 95.574 ± 0.005°
• β: 110.301 ± 0.005°
• γ: 111.794 ± 0.005°
• Cell volume: 1438.4 ± 1.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1298
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.1897
• Weighted residual factors for all reflections included in the refinement: 0.2688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No