Information card for entry 4032857

Structure parameters

• Formula: C14 H19 N O
• Calculated formula: C14 H19 N O
• SMILES: O[C@H]1CCC[C@@H](NCc2ccccc2)C=C1.O[C@@H]1CCC[C@H](NCc2ccccc2)C=C1
• 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: 5.13742 ± 0.00016 Å
• b: 9.0247 ± 0.0003 Å
• c: 13.0607 ± 0.0005 Å
• α: 90°
• β: 94.461 ± 0.003°
• γ: 90°
• Cell volume: 603.71 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for all reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0091
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No