Information card for entry 7209019

Structure parameters

• Formula: C20 H22 O4
• Calculated formula: C20 H22 O4
• SMILES: c1cccc(c1[C@H](C)OC(=O)C)c1ccccc1[C@H](C)OC(=O)C
• Title of publication: Stereolabile chiral biphenyl hybrids: crystallization-induced dynamic atropselective resolution involving supramolecular interactions
• Authors of publication: Yeung, Chi-Tung; Yeung, Ho-Lun; Chan, Wesley Ting Kwok; Yan, Siu-Cheong; Tam, Eric C. Y.; Wong, Ka-Leung; Lee, Chi-Sing; Wong, Wing-Tak
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 836
• a: 9.4979 ± 0.0004 Å
• b: 16.7194 ± 0.0006 Å
• c: 5.6273 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 893.61 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No