Information card for entry 4129414

Structure parameters

• Formula: C22 H19 N O3 S2
• Calculated formula: C22 H19 N O3 S2
• SMILES: S(=O)(=O)(N1c2c(S[C@H](CC1=O)c1ccccc1)cccc2)c1ccc(cc1)C
• Title of publication: Facile net cycloaddition approach to optically active 1,5-benzothiazepines.
• Authors of publication: Fukata, Yukihiro; Asano, Keisuke; Matsubara, Seijiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 16
• Pages of publication: 5320 - 5323
• a: 12.4202 ± 0.001 Å
• b: 18.5765 ± 0.0015 Å
• c: 8.408 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1939.9 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for all reflections included in the refinement: 0.0609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No