Information card for entry 7115913

Structure parameters

• Formula: C11 H13 N O6 S
• Calculated formula: C11 H13 N O6 S
• SMILES: S1(=O)(=O)O[C@@H]([C@@H](N1)c1ccc(OC)cc1)C(=O)OC
• Title of publication: Stereoselective synthesis of 4-substituted-cyclic sulfamidate-5-carboxylates by asymmetric transfer hydrogenation accompanied by dynamic kinetic resolution and applications to concise stereoselective syntheses of (‒)-epi-cytoxazone and the taxotere side-chain
• Authors of publication: Jin-ah Kim; Yeon Ji Seo; Soyeong Kang; Juae Han; Hyeon-Kyu Lee
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 13706
• a: 5.3793 ± 0.0002 Å
• b: 13.1499 ± 0.0005 Å
• c: 17.4076 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1231.37 ± 0.08 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0261
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No