Information card for entry 4121389

Structure parameters

• Formula: C17 H19 N O3 S
• Calculated formula: C17 H19 N O3 S
• SMILES: S1(=O)(=O)N([C@H]([C@](O)(c2ccccc2)c2c1ccc(c2)C)C)C.S1(=O)(=O)N([C@@H]([C@@](O)(c2ccccc2)c2c1ccc(c2)C)C)C
• Title of publication: 1,5-Rhodium Shift in Rearrangement of N-Arenesulfonylazetidin-3-ols into Benzosultams
• Authors of publication: Naoki Ishida; Yasuhiro Shimamoto; Takaaki Yano; Masahiro Murakami
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 19103 - 19106
• a: 10.5967 ± 0.0005 Å
• b: 13.4725 ± 0.0007 Å
• c: 11.0152 ± 0.0005 Å
• α: 90°
• β: 104.774 ± 0.0015°
• γ: 90°
• Cell volume: 1520.58 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No