Information card for entry 4101572

Structure parameters

• Formula: C15 H27 N O3
• Calculated formula: C15 H27 N O3
• SMILES: [C@@H]1(C[C@H]2CC[C@H]3CC[C@@H]([C@@]2(N3)O1)CO)OCCCC.[C@H]1(C[C@@H]2CC[C@@H]3CC[C@H]([C@]2(N3)O1)CO)OCCCC
• 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: 11.087 ± 0.004 Å
• b: 14.064 ± 0.005 Å
• c: 9.473 ± 0.004 Å
• α: 90°
• β: 96.733 ± 0.007°
• γ: 90°
• Cell volume: 1466.9 ± 1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0614
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No