Information card for entry 7119825

Structure parameters

• Chemical name: 4-Benzoyl-5H-1,2,3-dithiazol-5-one, high-temperature polymorph
• Formula: C9 H5 N O2 S2
• Calculated formula: C9 H5 N O2 S2
• SMILES: S1SN=C(C1=O)C(=O)c1ccccc1
• Title of publication: Reversible crystal-to-crystal chiral resolution: making/breaking non-bonding SO interactions.
• Authors of publication: Mayo, R. Alex; Sullivan, David J.; Fillion, Travis A. P.; Kycia, Stefan W.; Soldatov, Dmitriy V.; Preuss, Kathryn E.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 28
• Pages of publication: 3964
• a: 8.23838 ± 0.00012 Å
• b: 10.03744 ± 0.00012 Å
• c: 11.30577 ± 0.00014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 934.9 ± 0.02 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No