Information card for entry 4036795

Structure parameters

• Formula: C29 H34 Br N O3
• Calculated formula: C29 H34 Br N O3
• SMILES: Brc1ccc(cc1)c1c(cc2c([C@H]3CC[C@]4([C@H]([C@@H]3CC2)CCC4=O)C)c1)OC(=O)N(CC)CC
• Title of publication: Palladium-Catalyzed Ortho-Arylation of Carbamate-Protected Estrogens.
• Authors of publication: Bedford, Robin B.; Brenner, Peter B.; Durrant, Steven J.; Gallagher, Timothy; Méndez-Gálvez, Carolina; Montgomery, Michelle
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 9
• Pages of publication: 3473 - 3478
• a: 6.8209 ± 0.0001 Å
• b: 17.0464 ± 0.0003 Å
• c: 21.4158 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2490.05 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0345
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No