Information card for entry 7213062

Structure parameters

• Formula: C22 H34 N2 O4 S
• Calculated formula: C22 H34 N2 O4 S
• SMILES: [C@@H]12C=C[C@@H](C1)[C@@]1(CN21)C(=O)O[C@@H]1C[C@H]2CC[C@@]1(C2(C)C)CS(=O)(=O)N(CC)CC
• 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: 7.4889 ± 0.0012 Å
• b: 8.9188 ± 0.0012 Å
• c: 16.948 ± 0.002 Å
• α: 90°
• β: 101.972 ± 0.017°
• γ: 90°
• Cell volume: 1107.4 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No