Information card for entry 4024733

Structure parameters

• Formula: C23 H29 N3 O5
• Calculated formula: C23 H29 N3 O5
• SMILES: O=C1N(C(=O)[C@H]2[C@@H]1[C@H](N1C(=O)CN(C(=O)[C@@]21C)CCCC)c1ccc(OC)cc1)CC.O=C1N(C(=O)[C@@H]2[C@H]1[C@@H](N1C(=O)CN(C(=O)[C@]21C)CCCC)c1ccc(OC)cc1)CC
• 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: 10.4794 ± 0.0011 Å
• b: 10.5119 ± 0.0012 Å
• c: 11.4317 ± 0.0012 Å
• α: 92.03 ± 0.002°
• β: 106.955 ± 0.002°
• γ: 114.73 ± 0.002°
• Cell volume: 1076 ± 0.2 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: 0.099
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No