Information card for entry 4032859

Structure parameters

• Formula: C21 H25 N O2
• Calculated formula: C21 H25 N O2
• SMILES: O1[C@@H]2[C@H]1[C@H](O)CCC[C@H]2N(Cc1ccccc1)Cc1ccccc1.O1[C@H]2[C@@H]1[C@@H](O)CCC[C@@H]2N(Cc1ccccc1)Cc1ccccc1
• 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: 14.5382 ± 0.0002 Å
• b: 10.7629 ± 0.0002 Å
• c: 22.8787 ± 0.0004 Å
• α: 90°
• β: 103.72 ± 0.0008°
• γ: 90°
• Cell volume: 3477.76 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for all reflections: 0.0903
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9674
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No