Information card for entry 4133321

Structure parameters

• Formula: C10 H9 Br O2 S
• Calculated formula: C10 H9 Br O2 S
• SMILES: Brc1ccc(S[C@H]2C(=O)OCC2)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: 5.7304 ± 0.0006 Å
• b: 8.3275 ± 0.0007 Å
• c: 10.4712 ± 0.0008 Å
• α: 90°
• β: 92.034 ± 0.003°
• γ: 90°
• Cell volume: 499.37 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0175
• Residual factor for significantly intense reflections: 0.0163
• Weighted residual factors for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections included in the refinement: 0.0412
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No