Information card for entry 4022189

Structure parameters

• Formula: C10 H8 F9 N O4 S
• Calculated formula: C10 H8 F9 N O4 S
• SMILES: C1(=C(\C(=O)C)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)\NCCO1
• Title of publication: Substituted 2-Methylene-1,3-oxazolidines, -1,3-thiazolidines, -1,3-benzothiazines, -1,3-oxazines, and Substituted Imidazopyrimidinediones from Cl(CH~2~)~n~NCO and Cl(CH~2~)~n~NCS and Active Methylene Compound
• Authors of publication: Ahmad Basheer; Zvi Rappoport
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 9743 - 9750
• a: 15.1567 ± 0.001 Å
• b: 5.702 ± 0.0004 Å
• c: 17.05 ± 0.0011 Å
• α: 90°
• β: 101.526 ± 0.001°
• γ: 90°
• Cell volume: 1443.81 ± 0.17 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 6
• 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: 0.1287
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1606
• Weighted residual factors for all reflections included in the refinement: 0.1846
• Goodness-of-fit parameter for all reflections included in the refinement: 0.864
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No