Information card for entry 1516235

Structure parameters

• Formula: C13 H16 O6
• Calculated formula: C13 H16 O6
• SMILES: O(C(=O)c1c(cccc1OC)OC)C1OCCOC1
• Title of publication: Copper-Catalyzed Esterification of Alkylbenzenes with Cyclic Ethers and Cycloalkanes via C(sp(3))-H Activation Following Cross-Dehydrogenative Coupling.
• Authors of publication: Rout, Saroj Kumar; Guin, Srimanta; Ali, Wajid; Gogoi, Anupal; Patel, Bhisma K.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 11
• Pages of publication: 3086 - 3089
• a: 11.5879 ± 0.0002 Å
• b: 11.617 ± 0.0002 Å
• c: 19.7761 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2662.19 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No