Information card for entry 4036550

Structure parameters

• Formula: C17 H20 F N3 O5 S
• Calculated formula: C17 H20 F N3 O5 S
• SMILES: S1C[C@@H]2CCO[C@@]2(N=C1NC(=O)OC(C)(C)C)c1cc(N(=O)=O)ccc1F
• Title of publication: Expedient Synthesis of Furo[2,3-d][1,3]thiazinamines and Pyrano[2,3-d][1,3]thiazinamines from Enones and Thiourea.
• Authors of publication: Wu, Yong-Jin; Guernon, Jason; Park, Hyunsoo; Thompson, Lorin A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 8
• Pages of publication: 3386 - 3390
• a: 5.8864 ± 0.0002 Å
• b: 8.3268 ± 0.0003 Å
• c: 38.2524 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1874.94 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0262
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No