Information card for entry 7159688

Structure parameters

• Formula: C27 H28 N2 O6
• Calculated formula: C27 H28 N2 O6
• SMILES: O(C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)c1c([C@@H]2[C@@H](C(C)C)CC[C@@H](C2)C)c2c(cc1)cccc2
• Title of publication: Atropisomerism about aryl-C(sp³) bonds: chemically driven rotational pathway in cannabidiol derivatives.
• Authors of publication: Denhez, Clément; Lameiras, Pedro; Berber, Hatice
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 48
• Pages of publication: 9572 - 9582
• a: 11.6688 ± 0.0004 Å
• b: 7.6572 ± 0.0002 Å
• c: 13.4891 ± 0.0004 Å
• α: 90°
• β: 101.345 ± 0.002°
• γ: 90°
• Cell volume: 1181.71 ± 0.06 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No