Information card for entry 4114505

Structure parameters

• Formula: C32 H33 Cl3 N2 O5
• Calculated formula: C30 H28 N2 O4
• SMILES: c1(c(cccc1)O)[C@H](/N=C/c1ccccc1OC)[C@@H](c1c(cccc1)O)/N=C/c1ccccc1OC
• 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: 6.766 ± 0.0003 Å
• b: 10.2215 ± 0.0004 Å
• c: 11.6018 ± 0.0006 Å
• α: 108.69 ± 0.002°
• β: 101.93 ± 0.002°
• γ: 95.511 ± 0.002°
• Cell volume: 732.15 ± 0.06 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1139
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.2136
• Weighted residual factors for all reflections included in the refinement: 0.2328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No