Information card for entry 4030587

Structure parameters

• Formula: C16 H14 F2 O3 S
• Calculated formula: C16 H14 F2 O3 S
• SMILES: [C@H]12[C@@H]([C@H]([C@H](C=C1)C2)C(=O)C(F)(F)Sc1ccccc1)C(=O)O.[C@@H]12[C@H]([C@@H]([C@@H](C=C1)C2)C(=O)C(F)(F)Sc1ccccc1)C(=O)O
• 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: 8.5636 ± 0.0008 Å
• b: 9.5609 ± 0.0009 Å
• c: 10.2957 ± 0.001 Å
• α: 75.98 ± 0.002°
• β: 75.691 ± 0.002°
• γ: 72.424 ± 0.002°
• Cell volume: 765.76 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1235
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.1705
• Weighted residual factors for all reflections included in the refinement: 0.196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No