Information card for entry 4030586

Structure parameters

• Formula: C23 H23 F O2
• Calculated formula: C23 H23 F O2
• SMILES: O1C([C@@H]2[C@H]3[C@H]4CC[C@@H]2C[C@H]4[C@@H](F)[C@@]13O)(c1ccccc1)c1ccccc1.O1C([C@H]2[C@@H]3[C@@H]4CC[C@H]2C[C@@H]4[C@H](F)[C@]13O)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis of gem-Difluoromethylenated Polycyclic Cage Compounds.
• Authors of publication: Masusai, Chonticha; Soorukram, Darunee; Kuhakarn, Chutima; Tuchinda, Patoomratana; Pakawatchai, Chaveng; Saithong, Saowanit; Reutrakul, Vichai; Pohmakotr, Manat
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 3
• Pages of publication: 1577 - 1592
• a: 9.5872 ± 0.0006 Å
• b: 19.0689 ± 0.0013 Å
• c: 9.796 ± 0.0006 Å
• α: 90°
• β: 97.789 ± 0.002°
• γ: 90°
• Cell volume: 1774.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.087
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1603
• Weighted residual factors for all reflections included in the refinement: 0.1713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No