Information card for entry 4114504

Structure parameters

• Formula: C30 H28 N2 O4
• Calculated formula: C30 H28 N2 O4
• SMILES: c1(ccccc1/C=N/[C@@H](c1ccccc1OC)[C@@H](c1ccccc1OC)/N=C/c1c(cccc1)O)O
• Title of publication: Controlling Diaza-Cope Rearrangement Reactions with Resonance-Assisted Hydrogen Bonds
• Authors of publication: Jik Chin; Fabrizio Mancin; Nirusha Thavarajah; Donghyung Lee; Alan Lough; Doo Soo Chung
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 15276 - 15277
• a: 12.573 ± 0.0006 Å
• b: 6.674 ± 0.0003 Å
• c: 14.677 ± 0.001 Å
• α: 90°
• β: 101.278 ± 0.0018°
• γ: 90°
• Cell volume: 1207.8 ± 0.11 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0616
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No