Information card for entry 7158833

Structure parameters

• Formula: C15 H14 Cl N O2 S
• Calculated formula: C15 H14 Cl N O2 S
• 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: 9.9201 ± 0.0003 Å
• b: 7.5619 ± 0.0002 Å
• c: 18.7671 ± 0.0005 Å
• α: 90°
• β: 99.478 ± 0.001°
• γ: 90°
• Cell volume: 1388.59 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0375
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No