Information card for entry 4112624

Structure parameters

• Formula: C25 H25 N O
• Calculated formula: C25 H25 N O
• SMILES: N1([C@@H](C\1=C\C)C(O)(c1ccccc1)c1ccccc1)[C@H](c1ccccc1)C
• Title of publication: Rare Example of Nucleophilic Substitution at Vinylic Carbon with Inversion: Mechanism of Methyleneaziridine Formation by Sodium Amide Induced Ring Closure Revisited
• Authors of publication: Jason J. Shiers; Michael Shipman; Jerome F. Hayes; Alexandra M. Z. Slawin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 6868 - 6869
• a: 9.8665 ± 0.0015 Å
• b: 12.1832 ± 0.0018 Å
• c: 16.897 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2031.1 ± 0.6 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No