Information card for entry 7155262

Structure parameters

• Formula: C13 H13 Cl O3
• Calculated formula: C13 H13 Cl O3
• SMILES: C1(=O)C[C@H]2C[C@H](C[C@@H](c3ccccc3Cl)O2)O1
• Title of publication: Substitution dependent stereoselective construction of bicyclic lactones and its application to the total synthesis of pyranopyran, tetraketide and polyrhacitide A.
• Authors of publication: Subba Reddy, B. V.; Biradar, Dhanraj O.; Vikram Reddy, Y.; Yadav, J. S.; Singarapu, Kiran Kumar; Sridhar, B.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 37
• Pages of publication: 8832 - 8837
• a: 7.1086 ± 0.0014 Å
• b: 6.9376 ± 0.0014 Å
• c: 12.442 ± 0.003 Å
• α: 90°
• β: 94.573 ± 0.003°
• γ: 90°
• Cell volume: 611.6 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0535
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No