Information card for entry 1504864

Structure parameters

• Formula: C21 H19 F O2
• Calculated formula: C21 H19 F O2
• SMILES: C1(=O)c2ccc(cc2[C@]([C@]21c1ccccc1C=C2CCC)(C)O)F.C1(=O)c2ccc(cc2[C@@]([C@@]21c1ccccc1C=C2CCC)(C)O)F
• Title of publication: Platinum- and gold-catalyzed hydrative carbocyclization of oxo diynes for one-pot synthesis of benzopyrones and bicyclic spiro ketones.
• Authors of publication: Das, Arindam; Chang, Hsu-Kai; Yang, Cheng-Hua; Liu, Rai-Shung
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 18
• Pages of publication: 4061 - 4064
• a: 6.7127 ± 0.0004 Å
• b: 8.2313 ± 0.0005 Å
• c: 15.3438 ± 0.0009 Å
• α: 88.073 ± 0.002°
• β: 88.545 ± 0.002°
• γ: 79.245 ± 0.002°
• Cell volume: 832.29 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No