Information card for entry 4133429

Structure parameters

• Common name: QC469
• Formula: C29 H29 N O4
• Calculated formula: C29 H29 N O4
• SMILES: O1C(OC(=O)C2(C1=O)[C@H]([C@@H]2c1ccccc1)[C@@H](c1ccc(N(C)C)cc1)c1ccccc1)(C)C
• Title of publication: Nucleophilicity and Electrophilicity Parameters for Predicting Absolute Rate Constants of Highly Asynchronous 1,3-Dipolar Cycloadditions of Aryldiazomethanes.
• Authors of publication: Jangra, Harish; Chen, Quan; Fuks, Elina; Zenz, Ivo; Mayer, Peter; Ofial, Armin R.; Zipse, Hendrik; Mayr, Herbert
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 48
• Pages of publication: 16758 - 16772
• a: 26.7901 ± 0.0006 Å
• b: 26.7901 ± 0.0006 Å
• c: 5.9921 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3724.42 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No