Information card for entry 7153925

Structure parameters

• Formula: C16 H17 I O3
• Calculated formula: C16 H17 I O3
• SMILES: IC1=C[C@@H]2C(=O)C(OC)(OC)[C@H]1C[C@@H]2c1ccccc1.IC1=C[C@H]2C(=O)C(OC)(OC)[C@@H]1C[C@H]2c1ccccc1
• Title of publication: Diels-Alder reactions of 4-halo masked o-benzoquinones. Experimental and theoretical investigations.
• Authors of publication: Surasani, Seshi Reddy; Parumala, Santosh Kumar Reddy; Peddinti, Rama Krishna
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 30
• Pages of publication: 5656 - 5668
• a: 7.541 ± 0.002 Å
• b: 10.227 ± 0.003 Å
• c: 10.666 ± 0.003 Å
• α: 79.51 ± 0.005°
• β: 74.206 ± 0.005°
• γ: 70.686 ± 0.005°
• Cell volume: 743.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0481
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No