Information card for entry 7107250

Structure parameters

• Formula: C36 H34 N2 O6
• Calculated formula: C36 H34 N2 O6
• SMILES: C1(=O)c2c3c(C(=O)N1c1c(O)ccc(c1)C(CC)(C)C)ccc1C(=O)N(C(=O)c(cc2)c31)c1c(O)ccc(c1)C(CC)(C)C
• Title of publication: Covalent locking and unlocking of an atropisomeric molecular switch
• Authors of publication: Yong S. Chong; William G. Burns; Brent E. Dial; Ken D. Shimizu
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 1296
• a: 31.419 ± 0.005 Å
• b: 31.419 ± 0.005 Å
• c: 9.403 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 120 ± 0.005°
• Cell volume: 8039 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1249
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1779
• Weighted residual factors for all reflections included in the refinement: 0.1973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No