Information card for entry 4130262

Structure parameters

• Formula: C15 H16 Br Cl5 O3
• Calculated formula: C15 H16 Br Cl5 O3
• SMILES: Brc1ccc(C(=O)OC[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](O)[C@@H](Cl)[C@@H](Cl)C)cc1
• Title of publication: Catalytic Enantioselective Dihalogenation and the Selective Synthesis of (-)-Deschloromytilipin A and (-)-Danicalipin A.
• Authors of publication: Landry, Matthew L.; Hu, Dennis X.; McKenna, Grace M.; Burns, Noah Z.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 15
• Pages of publication: 5150 - 5158
• a: 21.3275 ± 0.001 Å
• b: 5.0556 ± 0.0002 Å
• c: 18.7396 ± 0.0011 Å
• α: 90°
• β: 110.71 ± 0.003°
• γ: 90°
• Cell volume: 1890 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0237
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections included in the refinement: 0.0455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No