Information card for entry 1547101

Structure parameters

• Formula: C11 H11 Cl O3
• Calculated formula: C11 H11 Cl O3
• SMILES: Clc1cc([C@H]2C(=O)OC[C@@H]2C)c(O)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: 6.1106 ± 0.0004 Å
• b: 9.3146 ± 0.0006 Å
• c: 18.416 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1048.2 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.0413
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.301
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No