Information card for entry 2240954

Structure parameters

• Chemical name: Methyl 3-(3-fluorophenyl)-1-methyl-1,3a,4,9b-tetrahydro-3<i>H</i>-thiochromeno[4,3-<i>c</i>]isoxazole-3a-carboxylate
• Formula: C19 H18 F N O3 S
• Calculated formula: C19 H18 F N O3 S
• SMILES: S1c2c([C@H]3[C@@]([C@H](ON3C)c3cc(F)ccc3)(C(=O)OC)C1)cccc2.S1c2c([C@@H]3[C@]([C@@H](ON3C)c3cc(F)ccc3)(C(=O)OC)C1)cccc2
• Title of publication: Crystal structure of methyl 3-(3-fluorophenyl)-1-methyl-1,3a,4,9b-tetrahydro-3<i>H</i>-thiochromeno[4,3-<i>c</i>]isoxazole-3a-carboxylate
• Authors of publication: Savithri, M. P.; Suresh, M.; Raghunathan, R.; Vimala, G.; SubbiahPandi, A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: o600 - o601
• a: 10.7729 ± 0.0008 Å
• b: 12.6361 ± 0.0008 Å
• c: 12.625 ± 0.001 Å
• α: 90°
• β: 92.992 ± 0.003°
• γ: 90°
• Cell volume: 1716.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes