Information card for entry 4030932

Structure parameters

• Formula: C16 H14 O3
• Calculated formula: C16 H14 O3
• SMILES: O1c2ccccc2CC[C@@]21Oc1c([C@@H]2O)cccc1
• Title of publication: Enantioselective Syntheses of Spiroketals via a Tandem Reaction of Cu(I) -Catalyzed Cycloetherification and H-Bond-induced [4 + 2] Cyclization.
• Authors of publication: Tian, Tian; Li, Liqi; Xue, Jijun; Zhang, Jie; Li, Ying
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Pages of publication: 150407100357003
• a: 11.5731 ± 0.0004 Å
• b: 20.5327 ± 0.0008 Å
• c: 38.4094 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9127.1 ± 0.6 ų
• Cell temperature: 297.1 ± 0.4 K
• Ambient diffraction temperature: 297.1 ± 0.4 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: 0.1155
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No