Information card for entry 1502896

Structure parameters

• Formula: C14 H14 O2
• Calculated formula: C14 H14 O2
• SMILES: O=C1C2=CCC[C@@H]2C[C@H](O)c2ccccc12.O=C1C2=CCC[C@H]2C[C@@H](O)c2ccccc12
• Title of publication: Pt-catalyzed hydrative cyclization of 2-enynylbenzaldehydes and its application to faveline synthesis.
• Authors of publication: Oh, Chang Ho; Lee, Sung Min; Hong, Chang Seop
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 1308 - 1311
• a: 7.9979 ± 0.0004 Å
• b: 7.4197 ± 0.0004 Å
• c: 19.3497 ± 0.0009 Å
• α: 90°
• β: 92.978 ± 0.002°
• γ: 90°
• Cell volume: 1146.7 ± 0.1 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: 0.0661
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No