Information card for entry 4026196

Structure parameters

• Formula: C18 H15 F O
• Calculated formula: C18 H15 F O
• SMILES: [C@H]1(CCO[C@]1(c1ccccc1)C#Cc1ccccc1)F.[C@@H]1(CCO[C@@]1(c1ccccc1)C#Cc1ccccc1)F
• Title of publication: Rapid Access to Halohydrofurans via Brønsted Acid-Catalyzed Hydroxylation/Halocyclization of Cyclopropyl Methanols with Water and Electrophilic Halides
• Authors of publication: Srinivasa Reddy Mothe; Prasath Kothandaraman; Weidong Rao; Philip Wai Hong Chan
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 2521 - 2531
• a: 5.6207 ± 0.0006 Å
• b: 8.9814 ± 0.0009 Å
• c: 13.4657 ± 0.0016 Å
• α: 90°
• β: 98.176 ± 0.006°
• γ: 90°
• Cell volume: 672.86 ± 0.13 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No