Information card for entry 4033147

Structure parameters

• Formula: C25 H23 N O5 S2
• Calculated formula: C25 H23 N O5 S2
• SMILES: S(=O)(=O)(N1c2c(S[C@@H]([C@H](C1=O)C(=O)OCC)c1ccccc1)cccc2)c1ccc(cc1)C.S(=O)(=O)(N1c2c(S[C@H]([C@@H](C1=O)C(=O)OCC)c1ccccc1)cccc2)c1ccc(cc1)C
• Title of publication: Asymmetric Net Cycloaddition for Access to Diverse Substituted 1,5-Benzothiazepines.
• Authors of publication: Fukata, Yukihiro; Yao, Koichi; Miyaji, Ryota; Asano, Keisuke; Matsubara, Seijiro
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 23
• Pages of publication: 12655 - 12668
• a: 16.4621 ± 0.0008 Å
• b: 5.519 ± 0.0003 Å
• c: 24.511 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2226.9 ± 0.2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No