Information card for entry 1563943

Structure parameters

• Formula: C13 H18 O2
• Calculated formula: C13 H18 O2
• SMILES: O[C@H]1[C@@]([C@](C1)(c1ccccc1)C)(C)CO
• Title of publication: Catalytic Enantioselective Synthesis of Benzocyclobutenols and Cyclobutanols via A Sequential Reduction/C-H Functionalization
• Authors of publication: Chen, Jun; Shi, Zhan; Li, Chunyu; Lu, Ping
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 6.5336 ± 0.0002 Å
• b: 7.004 ± 0.0002 Å
• c: 25.2509 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1155.51 ± 0.06 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No