Information card for entry 4035429

Structure parameters

• Formula: C17 H16 O2
• Calculated formula: C17 H16 O2
• SMILES: O1[C@@]2(c3ccccc3)C[C@H](OC2)c2c1cc(cc2)C.O1[C@]2(c3ccccc3)C[C@@H](OC2)c2c1cc(cc2)C
• Title of publication: Direct Synthesis of a Dioxabenzobicyclo[3.2.1]octane Core from Salicylaldehydes.
• Authors of publication: Zhu, Haiyong; Chen, Chao; Li, Dan; Wang, Pengxin; Wang, Yuan; Bai, Lutao; Yang, Dongxu; Wang, Linqing
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 20
• Pages of publication: 12897 - 12902
• a: 14.1406 ± 0.0003 Å
• b: 9.58175 ± 0.00018 Å
• c: 10.1251 ± 0.0002 Å
• α: 90°
• β: 109.792 ± 0.003°
• γ: 90°
• Cell volume: 1290.83 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No