Information card for entry 4101573

Structure parameters

• Formula: C12 H22 B N
• Calculated formula: C12 H22 B N
• SMILES: [N]12(CC[C@H]3CCC4CC[C@@H](CC1)C234)[BH3]
• Title of publication: Synthesis, X-ray crystallography, and computational analysis of 1-azafenestranes.
• Authors of publication: Denmark, Scott E; Montgomery, Justin I; Kramps, Laurenz A
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 35
• Pages of publication: 11620 - 11630
• a: 6.2685 ± 0.0013 Å
• b: 12.772 ± 0.003 Å
• c: 7.5043 ± 0.0015 Å
• α: 90°
• β: 111.517 ± 0.004°
• γ: 90°
• Cell volume: 558.93 ± 0.19 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections included in the refinement: 0.0558
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No