Information card for entry 4032856

Structure parameters

• Formula: C26 H24 N2 O5
• Calculated formula: C26 H24 N2 O5
• SMILES: O(C(=O)c1ccc(N(=O)=O)cc1)[C@H]1C[C@H](N(Cc2ccccc2)Cc2ccccc2)[C@H]2[C@@H]1O2.O(C(=O)c1ccc(N(=O)=O)cc1)[C@@H]1C[C@@H](N(Cc2ccccc2)Cc2ccccc2)[C@@H]2[C@H]1O2
• Title of publication: Probing Competitive and Co-operative Hydroxyl and Ammonium Hydrogen-Bonding Directed Epoxidations.
• Authors of publication: Brambilla, Marta; Brennan, Méabh B; Csatayová, Kristína; Davies, Stephen G.; Fletcher, Ai M.; Kennett, Alice M. R.; Lee, James A.; Roberts, Paul M.; Russell, Angela J.; Thomson, James E.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 19
• Pages of publication: 10297 - 10309
• a: 11.2751 ± 0.0003 Å
• b: 9.9229 ± 0.0003 Å
• c: 20.6082 ± 0.0007 Å
• α: 90°
• β: 101.993 ± 0.0016°
• γ: 90°
• Cell volume: 2255.36 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1321
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections: 0.1053
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No