Information card for entry 1567397

Structure parameters

• Formula: C18 H27 O7 P
• Calculated formula: C18 H27 O7 P
• SMILES: P(=O)(OC)(OC)[C@@H]1[C@H](C1)c1ccc(cc1)c1ccc(OC)cc1.O.O.O
• Title of publication: Highly stereoselective and enantiodivergent synthesis of cyclopropylphosphonates with engineered carbene transferases
• Authors of publication: Ren, Xinkun; Chandgude, Ajay L.; Carminati, Daniela M.; Shen, Zhuofan; Khare, Sagar D.; Fasan, Rudi
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 29
• Pages of publication: 8550 - 8556
• a: 6.3864 ± 0.0001 Å
• b: 7.8416 ± 0.0001 Å
• c: 39.8125 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1993.79 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0459
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No