Information card for entry 7150864

Structure parameters

• Formula: C17 H12 F3 N3 O5
• Calculated formula: C17 H12 F3 N3 O5
• SMILES: O1[C@H]2[C@@H]3N4N([C@]([C@@]12C(=O)OC)(C=C3)C(F)(F)F)C(=O)N(C4=O)c1ccccc1.O1[C@@H]2[C@H]3N4N([C@@]([C@]12C(=O)OC)(C=C3)C(F)(F)F)C(=O)N(C4=O)c1ccccc1
• Title of publication: Enzyme-catalysed synthesis and reactions of benzene oxide/oxepine derivatives of methyl benzoates
• Authors of publication: Boyd, Derek R.; Sharma, Narain D.; Harrison, John S.; Malone, John. F.; McRoberts, W. Colin; Hamilton, John T. G.; Harper, David B.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 1251 - 1259
• a: 10.584 ± 0.003 Å
• b: 10.448 ± 0.003 Å
• c: 14.677 ± 0.004 Å
• α: 90°
• β: 90.31 ± 0.011°
• γ: 90°
• Cell volume: 1623 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.2173
• Weighted residual factors for all reflections included in the refinement: 0.233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No