Information card for entry 4133320

Structure parameters

• Formula: C12 H11 Br O2
• Calculated formula: C12 H11 Br O2
• SMILES: Brc1ccc([C@H]2[C@]3(C(=O)OCC3)C2)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: 6.3854 ± 0.0018 Å
• b: 6.702 ± 0.002 Å
• c: 25.222 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1079.4 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0262
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections included in the refinement: 0.0542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No