Information card for entry 2243777

Structure parameters

• Chemical name: (3<i>S</i>,3a<i>R</i>,6a<i>S</i>)-3-(1,3-Diphenyl-1<i>H</i>-pyrazol-4-yl)-5-(4-methoxyphenyl)-2-phenyl-3,3a,4,5,6,6a-hexahydro-2<i>H</i>-pyrrolo[3,4-<i>d</i>][1,2]oxazole-4,6-dione
• Formula: C33 H26 N4 O4
• Calculated formula: C33 H26 N4 O4
• SMILES: O1N([C@@H]([C@H]2C(=O)N(C(=O)[C@@H]12)c1ccc(OC)cc1)c1cn(nc1c1ccccc1)c1ccccc1)c1ccccc1.O1N([C@H]([C@@H]2C(=O)N(C(=O)[C@H]12)c1ccc(OC)cc1)c1cn(nc1c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of (3<i>S</i>,3a<i>R</i>,6a<i>S</i>)-3-(1,3-diphenyl-1<i>H</i>-pyrazol-4-yl)-5-(4-methoxyphenyl)-2-phenyl-3,3a,4,5,6,6a-hexahydro-2<i>H</i>-pyrrolo[3,4-<i>d</i>][1,2]oxazole-4,6-dione
• Authors of publication: Mohamed, Shaaban K.; Said, Awad I.; Mague, Joel T.; El-Emary, Talaat I.; Akkurt, Mehmet; Elgarhy, Sahar M. I.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 4
• Pages of publication: 356 - 359
• a: 11.5014 ± 0.0003 Å
• b: 11.534 ± 0.0003 Å
• c: 11.7878 ± 0.0003 Å
• α: 73.567 ± 0.001°
• β: 74.613 ± 0.001°
• γ: 64.218 ± 0.001°
• Cell volume: 1332.1 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes