Information card for entry 4029685

Structure parameters

• Formula: C18 H18 O2
• Calculated formula: C18 H18 O2
• SMILES: O=C([C@@H]1[C@@](O)(c2ccccc2)CCC1)c1ccccc1.O=C([C@H]1[C@](O)(c2ccccc2)CCC1)c1ccccc1
• Title of publication: AlCl3-Mediated Aldol Cyclocondensation of 1,6- and 1,7-Diones to Cyclopentene and Cyclohexene Derivatives.
• Authors of publication: Miyahara, Yuji; Ito, Yoshio N.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 15
• Pages of publication: 6801 - 6807
• a: 17.112 ± 0.002 Å
• b: 9.5392 ± 0.0012 Å
• c: 18.084 ± 0.002 Å
• α: 90°
• β: 108.026 ± 0.001°
• γ: 90°
• Cell volume: 2807 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 163 K
• Number of distinct elements: 3
• 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: 0.0451
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No