Information card for entry 4131420

Structure parameters

• Formula: C24 H37 N O3
• Calculated formula: C24 H37 N O3
• SMILES: O=C1C(=C2[C@@](CCC(=C2)C(C)C)(C1)C)C(=C)CC(NC(=O)OC(C)(C)C)(C)C
• Title of publication: Enantioselective Total Synthesis of Nigelladine A via Late-Stage C-H Oxidation Enabled by an Engineered P450 Enzyme.
• Authors of publication: Loskot, Steven A.; Romney, David K.; Arnold, Frances H.; Stoltz, Brian M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 30
• Pages of publication: 10196 - 10199
• a: 9.6892 ± 0.0011 Å
• b: 10.0478 ± 0.0009 Å
• c: 11.9882 ± 0.0011 Å
• α: 89.402 ± 0.008°
• β: 77.36 ± 0.008°
• γ: 89.745 ± 0.008°
• Cell volume: 1138.8 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No