Information card for entry 4133319

Structure parameters

• Formula: C13 H14 O3
• Calculated formula: C13 H14 O3
• SMILES: O=C1OCC[C@@]21C[C@H]2c1ccc(OC)cc1
• Title of publication: Alternate Heme Ligation Steers Activity and Selectivity in Engineered Cytochrome P450-Catalyzed Carbene-Transfer Reactions.
• Authors of publication: Chen, Kai; Zhang, Shuo-Qing; Brandenberg, Oliver F.; Hong, Xin; Arnold, Frances H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 48
• Pages of publication: 16402 - 16407
• a: 6.261 ± 0.0007 Å
• b: 7.4076 ± 0.0008 Å
• c: 24.242 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1124.3 ± 0.2 ų
• Cell temperature: 175 K
• Ambient diffraction temperature: 175 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: 0.0261
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No