Information card for entry 4031334

Structure parameters

• Formula: C24 H23 N O
• Calculated formula: C24 H23 N O
• SMILES: N12[C@](C)(OC[C@@H]1Cc1ccccc1)c1ccccc1c1ccccc1C2
• Title of publication: Atropo- and Diastereoselective Construction of Tetracyclic Biphenylazepinium Salts Derived from Aminoalcohols: Use as Catalysts in Enantioselective Asymmetric Epoxidation.
• Authors of publication: Bulman Page, Philip C.; Pearce, Christopher A.; Chan, Yohan; Parker, Phillip; Buckley, Benjamin R.; Rassias, Gerasimos A.; Elsegood, Mark R. J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 16
• Pages of publication: 8036 - 8045
• a: 8.5648 ± 0.0004 Å
• b: 9.8551 ± 0.0005 Å
• c: 11.1777 ± 0.0005 Å
• α: 90°
• β: 98.4207 ± 0.0007°
• γ: 90°
• Cell volume: 933.3 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No