Information card for entry 4025382

Structure parameters

• Formula: C8 H15 N O3 S
• Calculated formula: C8 H15 N O3 S
• SMILES: S1[C@@H](CC(C)C)[C@H](N(=O)=O)[C@H](O)C1.S1[C@H](CC(C)C)[C@@H](N(=O)=O)[C@@H](O)C1
• Title of publication: Facile Synthesis of 3-Nitro-2-substituted Thiophenes
• Authors of publication: Cornelius J. O; Connor'; Mark D. Roydhouse; Anna M. Przybył; Michael D. Wall; J. Mike Southern
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 2534 - 2538
• a: 12.453 ± 0.005 Å
• b: 8.941 ± 0.003 Å
• c: 18.435 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2052.6 ± 1.3 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0829
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.172
• Weighted residual factors for all reflections included in the refinement: 0.2255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No