Information card for entry 7241109

Structure parameters

• Formula: C24 H26 O6
• Calculated formula: C24 H26 O6
• SMILES: C(C)(C)C(=O)OCC(=O)c1c(cccc1)c1c(cccc1)C(=O)COC(=O)C(C)C
• Title of publication: Counterintuitive torsional barriers controlled by hydrogen bonding.
• Authors of publication: Barbero, Héctor; Meunier, Antoine; Kotturi, Kondalarao; Smith, Ashton; Kyritsakas, Nathalie; Killmeyer, Adam; Rabbani, Ramin; Nazimuddin, Md; Masson, Eric
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 36
• Pages of publication: 20602 - 20611
• a: 9.6496 ± 0.0005 Å
• b: 12.0424 ± 0.0008 Å
• c: 19.8345 ± 0.0013 Å
• α: 81.278 ± 0.002°
• β: 82.463 ± 0.002°
• γ: 70.074 ± 0.002°
• Cell volume: 2134 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No