Information card for entry 4101575

Structure parameters

• Formula: C25 H25 Br2 N O3
• Calculated formula: C25 H25 Br2 N O3
• SMILES: Brc1ccc(C(=O)OC[C@H]2[C@]34[C@@H](CCN4C(=O)c4ccc(Br)cc4)CC[C@@H]3CC2)cc1.Brc1ccc(C(=O)OC[C@@H]2[C@@]34[C@H](CCN4C(=O)c4ccc(Br)cc4)CC[C@H]3CC2)cc1
• 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: 9.992 ± 0.003 Å
• b: 11.664 ± 0.003 Å
• c: 11.986 ± 0.003 Å
• α: 67.826 ± 0.004°
• β: 66.443 ± 0.004°
• γ: 71.059 ± 0.004°
• Cell volume: 1160.7 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0811
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No