Information card for entry 4131526

Structure parameters

• Formula: C25 H35 N O7
• Calculated formula: C25 H35 N O7
• SMILES: O=N(=O)c1ccc(cc1)C(=O)O[C@@H]1[C@@H](C[C@@H]([C@H](OC)[C@H](C(=O)O[C@H]([C@@H](/C=C/1)C)CC)C)C)C
• Title of publication: A Single Active Site Mutation in the Pikromycin Thioesterase Generates a More Effective Macrocyclization Catalyst.
• Authors of publication: Koch, Aaron A.; Hansen, Douglas A.; Shende, Vikram V.; Furan, Lawrence R.; Houk, K. N.; Jiménez-Osés, Gonzalo; Sherman, David H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 38
• Pages of publication: 13456 - 13465
• a: 6.9504 ± 0.0001 Å
• b: 16.7652 ± 0.0003 Å
• c: 43.917 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5117.4 ± 0.4 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 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: 0.0591
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1328
• 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