Information card for entry 4519099

Structure parameters

• Formula: C24 H36 B N O4
• Calculated formula: C24 H36 B N O4
• SMILES: O(C(=O)N1C[C@]2(CC1)[C@@H]([C@H](B1OC(C(O1)(C)C)(C)C)C2)c1ccccc1)C(C)(C)C.O(C(=O)N1C[C@@]2(CC1)[C@H]([C@@H](B1OC(C(O1)(C)C)(C)C)C2)c1ccccc1)C(C)(C)C
• 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: 9.9066 ± 0.0004 Å
• b: 11.0766 ± 0.0004 Å
• c: 11.6203 ± 0.0005 Å
• α: 112.849 ± 0.001°
• β: 92.575 ± 0.001°
• γ: 92.484 ± 0.001°
• Cell volume: 1171.31 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No