Information card for entry 7150034

Structure parameters

• Formula: C12 H13 I O2
• Calculated formula: C12 H13 I O2
• SMILES: O1C(=O)C[C@@H](C[C@@H]1CI)c1ccccc1
• Title of publication: Applications of the amino-Cope rearrangement: synthesis of tetrahydropyran, delta-lactone and piperidine targets.
• Authors of publication: Allin, Steven M.; Essat, Munira; Pita, Catarina Horro; Baird, Robert D.; McKee, Vickie; Elsegood, Mark; Edgar, Mark; Andrews, David M.; Shah, Pritom; Aspinall, Ian
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 809 - 815
• a: 6.6491 ± 0.0004 Å
• b: 6.8227 ± 0.0004 Å
• c: 25.8973 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1174.83 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0158
• Residual factor for significantly intense reflections: 0.015
• Weighted residual factors for significantly intense reflections: 0.0336
• Weighted residual factors for all reflections included in the refinement: 0.0338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No