Information card for entry 8102058

Structure parameters

• Chemical name: rac-cis-N-(2,4-dinitrophenyl)-3,4-diphenyl-5H-1,2-oxathiol-5-amine 2-oxide
• Formula: C21 H15 N3 O6 S
• Calculated formula: C21 H15 N3 O6 S
• SMILES: C1(=C(C(Nc2ccc(cc2N(=O)=O)N(=O)=O)OS1=O)c1ccccc1)c1ccccc1
• Title of publication: Crystal structure of rac-cis-N-(2,4-dinitrophenyl)-3,4-diphenyl-5H- 1,2-oxathiol-5-amine 2-oxide, C~21~H~15~N~3~O~6~S, sultim and sultam structures - part 4
• Authors of publication: Fahrig, J.; Sieler, J.; Schulze, B.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 4
• Pages of publication: 487 - 488
• a: 9.624 ± 0.003 Å
• b: 8.446 ± 0.003 Å
• c: 23.756 ± 0.008 Å
• α: 90°
• β: 93.998 ± 0.007°
• γ: 90°
• Cell volume: 1926.3 ± 1.1 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0963
• Residual factor for significantly intense reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.2114
• Weighted residual factors for all reflections included in the refinement: 0.2279
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No