Information card for entry 7225884

Structure parameters

• Formula: C22 H18 O2
• Calculated formula: C22 H18 O2
• SMILES: O(c1c(c2c(cc1)cccc2)C)C1(c2c(C=CC1=O)cccc2)C
• Title of publication: Direct halogenative dearomatization of 2-naphthols by NXS (X = Cl, Br) in water
• Authors of publication: Zhang, Zhenbei; Sun, Qiangsheng; Xu, Daqian; Xia, Chungu; Sun, Wei
• Journal of publication: Green Chem.
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 20
• Pages of publication: 5485
• a: 8.8686 ± 0.0003 Å
• b: 6.9699 ± 0.0003 Å
• c: 27.0903 ± 0.001 Å
• α: 90°
• β: 98.69 ± 0.003°
• γ: 90°
• Cell volume: 1655.32 ± 0.11 ų
• Cell temperature: 294.9 ± 0.3 K
• Ambient diffraction temperature: 294.9 ± 0.3 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: 0.0868
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No