Information card for entry 2202492

Structure parameters

• Chemical name: Ethyl cis-3-(2-methoxyphenyl)-1-4-thiazine-2-carboxylate 1,1-dioxide
• Formula: C14 H19 N O5 S
• Calculated formula: C14 H19 N O5 S
• SMILES: S1(=O)(=O)[C@@H]([C@@H](NCC1)c1ccccc1OC)C(=O)OCC.S1(=O)(=O)[C@H]([C@H](NCC1)c1ccccc1OC)C(=O)OCC
• Title of publication: Ethyl <i>cis</i>-3-(2-methoxyphenyl)-1-4-thiazine-2-carboxylate 1,1-dioxide at 150K
• Authors of publication: M.Subha Nandhini; R.Banurekha; R.V. Krishnakumar; A.Mostad; N. Bhavani; S. Perumal; S.Natarajan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o1400 - o1402
• a: 25.706 ± 0.005 Å
• b: 9.718 ± 0.0019 Å
• c: 12.245 ± 0.002 Å
• α: 90°
• β: 93.44 ± 0.03°
• γ: 90°
• Cell volume: 3053.4 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes