Information card for entry 7132574

Structure parameters

• Formula: C26 H31 N O4
• Calculated formula: C22 H23 N O2
• SMILES: O1[C@]2(NC(=O)c3c2cccc3)C[C@H](c2cc(ccc12)C(C)(C)C)C=C
• Title of publication: Enantioselective synthesis of spiro-<i>N</i>,<i>O</i>-ketals <i>via</i> iridium and Brønsted acid co-catalyzed asymmetric formal [4+2] cycloaddition.
• Authors of publication: Xie, Xiang-Qi; Li, Xingguang; Liu, Pei-Nian
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 11
• Pages of publication: 1448 - 1451
• a: 7.5575 ± 0.0006 Å
• b: 12.6622 ± 0.0011 Å
• c: 25.9109 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2479.5 ± 0.3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0964
• Weighted residual factors for significantly intense reflections: 0.2855
• Weighted residual factors for all reflections included in the refinement: 0.2943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.264
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No