Information card for entry 4026541

Structure parameters

• Formula: C14 H19 N O3 S
• Calculated formula: C14 H19 N O3 S
• SMILES: S1(=O)(=O)C[C@@H](OC)[C@@H]2CN(C[C@H]12)Cc1ccccc1.S1(=O)(=O)C[C@H](OC)[C@H]2CN(C[C@@H]12)Cc1ccccc1
• Title of publication: An Entry into Hexahydro-2H-thieno[2,3-c]pyrrole 1,1-Dioxide Derivatives
• Authors of publication: Vladimir S. Yarmolchuk; Ivan L. Mukan; Oleksandr O. Grygorenko; Andrey A. Tolmachev; Svitlana V. Shishkina; Oleg V. Shishkin; Igor V. Komarov
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 7010 - 7016
• a: 6.6298 ± 0.0002 Å
• b: 7.9932 ± 0.0002 Å
• c: 26.5748 ± 0.0008 Å
• α: 90°
• β: 92.578 ± 0.003°
• γ: 90°
• Cell volume: 1406.86 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0458
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No