Information card for entry 4515630

Structure parameters

• Formula: C14 H13 N O4
• Calculated formula: C14 H13 N O4
• SMILES: N1(C(=O)c2ccccc2C1=O)[C@@H]1[C@H](C1)C(=O)OCC
• Title of publication: Stereoselective Enzymatic Synthesis of Heteroatom-Substituted Cyclopropanes
• Authors of publication: Brandenberg, Oliver F.; Prier, Christopher K.; Chen, Kai; Knight, Anders M.; Wu, Zachary; Arnold, Frances H.
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 2629
• a: 6.6275 ± 0.0005 Å
• b: 8.0167 ± 0.0007 Å
• c: 22.6419 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1202.98 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0336
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No