Information card for entry 4519098

Structure parameters

• Formula: C32 H35 N O4
• Calculated formula: C32 H35 N O4
• SMILES: O([C@H]1[C@@H](c2ccccc2)C2(CCN(C(=O)OC(C)(C)C)CC2)C1)C(=O)c1ccc(c2ccccc2)cc1.O([C@@H]1[C@H](c2ccccc2)C2(CCN(C(=O)OC(C)(C)C)CC2)C1)C(=O)c1ccc(c2ccccc2)cc1
• Title of publication: Catalytic Arylboration of Spirocyclic Cyclobutenes: Rapid Access to Highly Substituted Spiro[3.n]alkanes
• Authors of publication: Simlandy, Amit Kumar; Lyu, Mao-Yun; Brown, M. Kevin
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 20
• Pages of publication: 12815 - 12820
• a: 10.956 ± 0.005 Å
• b: 11.975 ± 0.005 Å
• c: 22.501 ± 0.009 Å
• α: 86.546 ± 0.01°
• β: 79.404 ± 0.007°
• γ: 67.694 ± 0.01°
• Cell volume: 2684 ± 2 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 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: 0.0672
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No