Information card for entry 7128741

Structure parameters

• Formula: C9 H14 O3
• Calculated formula: C9 H14 O3
• SMILES: O1C(=O)C(=C(O)[C@@H]([C@@H]1CC)C)C
• Title of publication: Preparative production of an enantiomeric pair by engineered polyketide synthases.
• Authors of publication: Miyazawa, Takeshi; Fitzgerald, Brendan J.; Keatinge-Clay, Adrian T
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 70
• Pages of publication: 8762 - 8765
• a: 7.6078 ± 0.00015 Å
• b: 9.1979 ± 0.0002 Å
• c: 13.39653 ± 0.00018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 937.43 ± 0.03 ų
• Cell temperature: 100.02 ± 0.1 K
• Ambient diffraction temperature: 100.02 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0281
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No