Information card for entry 1563859

Structure parameters

• Chemical name: (3aR,6aS)-3,3-dichloro-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-one
• Formula: C7 H6 Cl2 O2
• Calculated formula: C7 H6 Cl2 O2
• SMILES: ClC1(Cl)[C@@H]2C=CC[C@@H]2OC1=O
• Title of publication: Unified Strategy to Prostaglandins: Chemoenzymatic Total Synthesis of Cloprostenol, Bimatoprost, PGF2, Fluprostenol, and Travoprost Guided by Biocatalytic Retrosynthesis
• Authors of publication: Zhu, Kejie; Jiang, Meifen; Ye, Baijun; Zhang, Guo-Tai; Li, Weijian; Tang, Pei; Huang, Zedu; Chen, Fener
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 7.6662 ± 0.0015 Å
• b: 9.925 ± 0.002 Å
• c: 10.643 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 809.8 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0304
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.0605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No