Information card for entry 4030770

Structure parameters

• Formula: C27 H22 Br N O6
• Calculated formula: C27 H22 Br N O6
• SMILES: Brc1cccc2c1N(C(=O)OCC=C)[C@H]1Oc3ccc(OCc4ccccc4)cc3[C@@]21C(=O)OC
• Title of publication: Enantiocontrolled synthesis of a tetracyclic aminal corresponding to the core subunit of diazonamide a.
• Authors of publication: Peris, Gorka; Vedejs, Edwin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 6
• Pages of publication: 3050 - 3057
• a: 8.5221 ± 0.0006 Å
• b: 8.5221 ± 0.0006 Å
• c: 57.101 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3591.4 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No