Information card for entry 2219038

Structure parameters

• Chemical name: (3<i>R</i>,3a<i>S</i>,6a<i>R</i>)-2,5-Dimethyl-3-(5-phenyl-2- thienyl)perhydropyrrolo[3,4-<i>d</i>][1,2]oxazole-4,6-dione
• Formula: C17 H16 N2 O3 S
• Calculated formula: C17 H16 N2 O3 S
• SMILES: c1(ccccc1)c1ccc([C@@H]2[C@H]3[C@H](C(=O)N(C3=O)C)ON2C)s1.c1(ccccc1)c1ccc([C@H]2[C@@H]3[C@@H](C(=O)N(C3=O)C)ON2C)s1
• Title of publication: (3<i>R</i>,3a<i>S</i>,6a<i>R</i>)-2,5-Dimethyl-3-(5-phenyl-2-thienyl)perhydropyrrolo[3,4-<i>d</i>][1,2]oxazole-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: 8
• Pages of publication: o1423 - o1424
• a: 12.7768 ± 0.0007 Å
• b: 10.9803 ± 0.0006 Å
• c: 11.1069 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1558.22 ± 0.17 ų
• Cell temperature: 296 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: 0.0439
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes