Information card for entry 4114503

Structure parameters

• Formula: C32 H36 N2 O6 S2
• Calculated formula: C32 H36 N2 O6 S2
• SMILES: [C@H](c1c(cccc1)O)([C@@H](c1ccccc1O)/N=C/c1ccccc1O)/N=C/c1ccccc1O.O=S(C)C.O=S(C)C
• 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: 11.4887 ± 0.0004 Å
• b: 5.9506 ± 0.0002 Å
• c: 22.0286 ± 0.0007 Å
• α: 90°
• β: 93.419 ± 0.002°
• γ: 90°
• Cell volume: 1503.3 ± 0.09 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No