Information card for entry 2221387

Structure parameters

• Chemical name: 2-Methyl-3-(5-methyl-2-thienyl)-5-phenylperhydropyrrolo[3,4-<i>d</i>]isoxazole- 4,6-dione
• Formula: C17 H16 N2 O3 S
• Calculated formula: C17 H16 N2 O3 S
• SMILES: s1c([C@H]2N(O[C@H]3[C@@H]2C(=O)N(c2ccccc2)C3=O)C)ccc1C.s1c([C@@H]2N(O[C@@H]3[C@H]2C(=O)N(c2ccccc2)C3=O)C)ccc1C
• Title of publication: 2-Methyl-3-(5-methyl-2-thienyl)-5-phenylperhydropyrrolo[3,4-<i>d</i>]isoxazole-4,6-dione
• Authors of publication: Odabaşoğlu, Mustafa; Özkan, Hamdi; Yıldırır, Yılmaz; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o862 - o863
• a: 12.6558 ± 0.0005 Å
• b: 8.5738 ± 0.0003 Å
• c: 19.3824 ± 0.0008 Å
• α: 90°
• β: 128.654 ± 0.003°
• γ: 90°
• Cell volume: 1642.42 ± 0.13 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0461
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes