Information card for entry 2230217

Structure parameters

• Chemical name: Methyl <i>c</i>-1-cyano-<i>t</i>-2-methylsulfonyl-3-phenylcyclopropanecarboxylate
• Formula: C13 H13 N O4 S
• Calculated formula: C13 H13 N O4 S
• SMILES: S(=O)(=O)(C)[C@H]1[C@@](C#N)(C(=O)OC)[C@@H]1c1ccccc1.S(=O)(=O)(C)[C@@H]1[C@](C#N)(C(=O)OC)[C@H]1c1ccccc1
• Title of publication: Methyl <i>c</i>-1-cyano-<i>t</i>-2-methylsulfonyl-3-phenylcyclopropanecarboxylate
• Authors of publication: Vasin, Victor A.; Bolusheva, Irina Yu.; Neverov, Vyacheslav A.; Somov, Nikolai V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1504
• a: 10.7323 ± 0.0004 Å
• b: 20.079 ± 0.0006 Å
• c: 6.2663 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1350.35 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0353
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes