Information card for entry 7119822

Structure parameters

• Chemical name: 4-Benzoyl-5H-1,2,3-dithiazol-5-one, low-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: 7.17006 ± 0.00006 Å
• b: 11.34032 ± 0.0001 Å
• c: 22.9044 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1862.37 ± 0.03 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.035
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No