Information card for entry 1560986

Structure parameters

• Formula: C15 H29 N O3
• Calculated formula: C15 H29 N O3
• SMILES: O(C(=O)N1C[C@@H](O)[C@](C1)([C@H](C(C)C)C)C)C(C)(C)C.O(C(=O)N1C[C@H](O)[C@@](C1)([C@@H](C(C)C)C)C)C(C)(C)C
• Title of publication: Construction of Congested Csp3-Csp3 Bonds by a Formal Ni-Catalyzed Alkylboration
• Authors of publication: Simlandy, Amit K.; Sardini, Stephen; Brown, M. Kevin
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 12.3834 ± 0.0011 Å
• b: 10.9459 ± 0.0009 Å
• c: 12.0235 ± 0.0009 Å
• α: 90°
• β: 90.342 ± 0.003°
• γ: 90°
• Cell volume: 1629.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No