Information card for entry 2224459

Structure parameters

• Chemical name: 4-{(3a<i>S</i>*,6a<i>S</i>*)-4,6-dioxo-1-phenyl-5-[(1<i>R</i>)-1-phenylethyl]- 1,3a,4,5,6,6a-hexahydropyrrolo[3,4-<i>c</i>]pyrazol-3-yl}phenyl acetate
• Formula: C27 H23 N3 O4
• Calculated formula: C27 H23 N3 O4
• SMILES: O=C1N(C(=O)[C@H]2[C@@H]1N(N=C2c1ccc(OC(=O)C)cc1)c1ccccc1)[C@@H](c1ccccc1)C
• Title of publication: A cycloaddition product of a chiral maleimide: 4-{(3a<i>S</i>*,6a<i>S</i>*)-4,6-dioxo-1-phenyl-5-[(1<i>R</i>)-1-phenylethyl]-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-<i>c</i>]pyrazol-3-yl}phenyl acetate
• Authors of publication: Fronczek, Chris F.; Dürüst, Yaşar; Yildirim, Muhammet; Fronczek, Frank R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3069
• a: 9.1391 ± 0.0005 Å
• b: 8.7465 ± 0.0005 Å
• c: 14.442 ± 0.001 Å
• α: 90°
• β: 103.786 ± 0.005°
• γ: 90°
• Cell volume: 1121.17 ± 0.12 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes