Information card for entry 2237638

Structure parameters

• Chemical name: 7-Iodo-3,3-diphenyloctahydrobenzofuran
• Formula: C20 H21 I O
• Calculated formula: C20 H21 I O
• SMILES: I[C@H]1[C@@H]2OCC([C@@H]2CCC1)(c1ccccc1)c1ccccc1.I[C@@H]1[C@H]2OCC([C@H]2CCC1)(c1ccccc1)c1ccccc1
• Title of publication: 7-Iodo-3,3-diphenyloctahydrobenzofuran
• Authors of publication: Sohail, Muhammad; Yao-Feng, Wang; Qi, Wang; Chen, Fu-Xue
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o585
• a: 11.4082 ± 0.0018 Å
• b: 12.523 ± 0.002 Å
• c: 14.007 ± 0.003 Å
• α: 73.306 ± 0.008°
• β: 71.646 ± 0.008°
• γ: 64.945 ± 0.007°
• Cell volume: 1692.8 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0567
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes