Information card for entry 4025381

Structure parameters

• Formula: C8 H9 N O4 S
• Calculated formula: C8 H9 N O4 S
• SMILES: S1[C@H](c2occc2)[C@@H](N(=O)=O)[C@H](O)C1.S1[C@@H](c2occc2)[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: 13.379 ± 0.003 Å
• b: 7.1453 ± 0.0015 Å
• c: 9.777 ± 0.002 Å
• α: 90°
• β: 97.835 ± 0.004°
• γ: 90°
• Cell volume: 925.9 ± 0.3 ų
• Cell temperature: 571 ± 2 K
• Ambient diffraction temperature: 571 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No