Information card for entry 4024732

Structure parameters

• Formula: C30 H26 Cl F17 N2 O6
• Calculated formula: C30 H26 Cl F17 N2 O6
• SMILES: ClCC(=O)N1[C@]([C@H]2C(=O)N(C(=O)[C@H]2[C@H]1c1ccc(OC)cc1)CC)(C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C.ClCC(=O)N1[C@@]([C@@H]2C(=O)N(C(=O)[C@@H]2[C@@H]1c1ccc(OC)cc1)CC)(C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C
• Title of publication: Aryl-Csp3 Bond Rotation Barriers of 2-Aryl Perhydropyrrolo[3,4-c]pyrrole-1,3-diones
• Authors of publication: Krishnan Damodaran; Simon D. Nielsen; Steven J. Geib; Wei Zhang; Yimin Lu; Dennis P. Curran
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 5481 - 5485
• a: 20.7647 ± 0.0012 Å
• b: 9.8833 ± 0.0006 Å
• c: 17.6665 ± 0.001 Å
• α: 90°
• β: 108.686 ± 0.001°
• γ: 90°
• Cell volume: 3434.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1256
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.1825
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No