Information card for entry 7158834

Structure parameters

• Formula: C17 H18 Cl N O2 S
• Calculated formula: C17 H18 Cl N O2 S
• SMILES: [S@@]1(=O)(=NC[C@@H](Oc2c1cccc2)c1ccc(Cl)cc1)C(C)C.[S@]1(=O)(=NC[C@H](Oc2c1cccc2)c1ccc(Cl)cc1)C(C)C
• Title of publication: Transition metal-free, base mediated one-pot approach for the construction of the benzo[b][1,4,5]oxathiazepine 1-oxide core
• Authors of publication: Banerjee, Arpita; Panda, Gautam
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 8.482 ± 0.0005 Å
• b: 9.2719 ± 0.0006 Å
• c: 20.5792 ± 0.0012 Å
• α: 90°
• β: 95.217 ± 0.002°
• γ: 90°
• Cell volume: 1611.73 ± 0.17 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No