Information card for entry 2218410

Structure parameters

• Chemical name: 2,5-Dimethyl-3-(3-methylthiophen-2-yl)perhydropyrrolo[3,4-<i>d</i>]isoxazole- 4,6-dione
• Formula: C12 H14 N2 O3 S
• Calculated formula: C12 H14 N2 O3 S
• SMILES: c1(c(ccs1)C)[C@H]1[C@@H]2[C@@H](C(=O)N(C2=O)C)ON1C.c1(c(ccs1)C)[C@@H]1[C@H]2[C@H](C(=O)N(C2=O)C)ON1C
• Title of publication: 2,5-Dimethyl-3-(3-methylthiophen-2-yl)perhydropyrrolo[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: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1102 - o1103
• a: 12.0318 ± 0.001 Å
• b: 14.6759 ± 0.0009 Å
• c: 7.2635 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1282.57 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes