Information card for entry 4127033

Structure parameters

• Formula: C20 H19 N O5
• Calculated formula: C20 H19 N O5
• SMILES: O=C1O[C@@](C[C@@H]1NC(=O)c1ccccc1)(COC(=O)c1ccccc1)C
• Title of publication: Remote C-H Hydroxylation by an α-Ketoglutarate-Dependent Dioxygenase Enables Efficient Chemoenzymatic Synthesis of Manzacidin C and Proline Analogs.
• Authors of publication: Zwick, Christian R.; Renata, Hans
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 11.3991 ± 0.0007 Å
• b: 5.7528 ± 0.0004 Å
• c: 13.4124 ± 0.0009 Å
• α: 90°
• β: 94.166 ± 0.004°
• γ: 90°
• Cell volume: 877.22 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No