Information card for entry 7209021

Structure parameters

• Formula: C16 H18 O2
• Calculated formula: C16 H18 O2
• SMILES: O[C@H](c1c(cccc1)c1ccccc1[C@@H](O)C)C.O[C@@H](c1c(cccc1)c1ccccc1[C@H](O)C)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: 19.2144 ± 0.0006 Å
• b: 13.7947 ± 0.0004 Å
• c: 23.5076 ± 0.0007 Å
• α: 90°
• β: 106.596 ± 0.0016°
• γ: 90°
• Cell volume: 5971.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1185
• Residual factor for significantly intense reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.2584
• Weighted residual factors for all reflections included in the refinement: 0.3044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No