Information card for entry 4124825

Structure parameters

• Formula: C25 H20 Br N3 O2
• Calculated formula: C25 H20 Br N3 O2
• SMILES: Brc1cc2[C@@](C(=O)N(c2cc1)C)(C)Cc1oc(nn1)c1ccc(cc1)c1ccccc1
• Title of publication: Palladium-Catalyzed Enantioselective Domino Heck/Intermolecular C-H Bond Functionalization: Development and Application to the Synthesis of (+)-Esermethole.
• Authors of publication: Kong, Wangqing; Wang, Qian; Zhu, Jieping
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 51
• Pages of publication: 16028 - 16031
• a: 10.862 ± 0.002 Å
• b: 8.9413 ± 0.0018 Å
• c: 44.757 ± 0.009 Å
• α: 90°
• β: 96.87 ± 0.03°
• γ: 90°
• Cell volume: 4315.6 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0993
• Residual factor for significantly intense reflections: 0.0919
• Weighted residual factors for significantly intense reflections: 0.2181
• Weighted residual factors for all reflections included in the refinement: 0.2303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No