Information card for entry 1513732

Structure parameters

• Formula: C24 H27 N3 O5
• Calculated formula: C24 H27 N3 O5
• SMILES: O/N=C(\c1ccccc1)c1ccccc1[C@@H]1C=CC[C@H]1N(NC(=O)OCC)C(=O)OCC.O/N=C(\c1ccccc1)c1ccccc1[C@H]1C=CC[C@@H]1N(NC(=O)OCC)C(=O)OCC
• Title of publication: Rh(iii)-catalyzed C‒H activation‒desymmetrization of diazabicycles with arenes: facile synthesis of functionalized cyclopentenes
• Authors of publication: Zhang, Yan; Wu, Qifan; Cui, Sunliang
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 1
• Pages of publication: 297
• a: 8.9819 ± 0.0006 Å
• b: 10.28 ± 0.0009 Å
• c: 13.008 ± 0.0011 Å
• α: 86.49 ± 0.007°
• β: 73.036 ± 0.007°
• γ: 79.688 ± 0.007°
• Cell volume: 1130.21 ± 0.16 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0678
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No