Information card for entry 4515155

Structure parameters

• Formula: C16 H15 N O2
• Calculated formula: C16 H15 N O2
• SMILES: O=C1N(C(O)c2c(c3c1cccc3)cccc2)CC
• Title of publication: Regulation of Axial Chirality through Dynamic Covalent Bond Constrained Biaryls.
• Authors of publication: Zheng, Hao; Ni, Cailing; Chen, Hang; Zha, Daijun; Hai, Yu; Ye, Hebo; You, Lei
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 10273 - 10278
• a: 9.4539 ± 0.0002 Å
• b: 11.2454 ± 0.0002 Å
• c: 12.3556 ± 0.0003 Å
• α: 90°
• β: 106.31 ± 0.002°
• γ: 90°
• Cell volume: 1260.7 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0391
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No