Information card for entry 1546306

Structure parameters

• Formula: C11 H11 Br O2
• Calculated formula: C11 H11 Br O2
• SMILES: Brc1cc2c(O[C@H]3OC[C@H](C)[C@@H]23)cc1.Brc1cc2c(O[C@@H]3OC[C@@H](C)[C@H]23)cc1
• Title of publication: Organocatalytic Enantioselective Michael-Acetalization-Reduction-Nef Reaction for a One-Pot Entry to the Functionalized Aflatoxin System. Total Synthesis of (-)- Dihydroaflatoxin D2 and (-)- and (+)-Microminutinin.
• Authors of publication: Huang, Wei-Lun; Raja, Arun; Hong, Bor-Cherng; Lee, Gene-Hsiang
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 13
• Pages of publication: 3494 - 3497
• a: 13.0555 ± 0.0003 Å
• b: 9.4842 ± 0.0002 Å
• c: 8.191 ± 0.0002 Å
• α: 90°
• β: 94.6099 ± 0.0009°
• γ: 90°
• Cell volume: 1010.94 ± 0.04 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No