Information card for entry 7213063

Structure parameters

• Formula: C23 H34 N2 O4 S2
• Calculated formula: C23 H34 N2 O4 S2
• SMILES: CCN(CC)S(=O)(=O)C[C@]12CC[C@H](C[C@H]1OC(=O)[C@]1(CN1)Sc1ccccc1)C2(C)C
• Title of publication: Diastereoselectivity in the addition and cycloaddition reactions of a chiral ester of 2H-azirine-3-carboxylic acid
• Authors of publication: Alves, M. José; Bickley, Jamie F.; Gilchrist, Thomas L.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 1999
• Journal issue: 11
• Pages of publication: 1399
• a: 10.5115 ± 0.0012 Å
• b: 11.468 ± 0.003 Å
• c: 20.141 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2427.9 ± 0.8 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.044
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No