Information card for entry 4026195

Structure parameters

• Formula: C18 H15 I O
• Calculated formula: C18 H15 I O
• SMILES: [C@H]1(CCO[C@@]1(C#Cc1ccccc1)c1ccccc1)I
• 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: 8.1967 ± 0.0001 Å
• b: 9.8216 ± 0.0002 Å
• c: 9.2868 ± 0.0002 Å
• α: 90°
• β: 101.543 ± 0.001°
• γ: 90°
• Cell volume: 732.51 ± 0.02 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.0579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No