Information card for entry 7221893

Structure parameters

• Formula: C16 H21 N O3 S
• Calculated formula: C16 H21 N O3 S
• SMILES: S(c1c(NC(=O)C)cccc1)[C@H]1[C@H](OC(=O)C)CCCC1.S(c1c(NC(=O)C)cccc1)[C@@H]1[C@@H](OC(=O)C)CCCC1
• Title of publication: Silver Mediated Thio-Acetoxylation and TFA Triggered Cyclization of Amino Disulfides with Unactivated Alkenes: Synthesis of 3-Aryl/Alkyl-1,4-benzothiazines
• Authors of publication: Prasad, Chelluri Durga Durga; Verma, Ajay; Sattar, Moh; Kumar, Sangit
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 9.3777 ± 0.0006 Å
• b: 9.532 ± 0.0006 Å
• c: 34.929 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3122.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No