Information card for entry 7217830

Structure parameters

• Formula: C18 H17 Cl O6
• Calculated formula: C18 H17 Cl O6
• SMILES: c1(cc(=O)c2c([C@H](C[C@@](C(=O)OCC)(O2)O)c2ccccc2)o1)CCl
• Title of publication: Asymmetric Michael/hemiketalization of 5-hydroxy-2-methyl-4H-pyran-4-one to β,γ-unsaturated α-ketoesters catalyzed by a bifunctional rosin-indane amine thiourea catalyst
• Authors of publication: Basireddy, Venkata Subba Reddy; Swain, Manisha; Reddy, S. Madhusudana; Yadav, Jhillu S.; Balasubramanian, Sridhar
• Journal of publication: RSC Advances
• Year of publication: 2014
• a: 7.9426 ± 0.0011 Å
• b: 8.8414 ± 0.0012 Å
• c: 24.229 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1701.5 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0597
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No