Information card for entry 4033064

Structure parameters

• Chemical name: Dimethyl 2-(2-hydroxyphenyl)cyclopropane-1,1-dicarboxylate
• Formula: C13 H14 O5
• Calculated formula: C13 H14 O5
• SMILES: C1(CC1c1c(cccc1)O)(C(=O)OC)C(=O)OC
• Title of publication: Regioselective Hydrogenolysis of Donor-Acceptor Cyclopropanes with Zn-AcOH Reductive System.
• Authors of publication: Ivanov, Konstantin L.; Villemson, Elena V.; Latyshev, Gennadij V.; Bezzubov, Stanislav I.; Majouga, Alexander G.; Melnikov, Mikhail Ya; Budynina, Ekaterina M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 18
• Pages of publication: 9537 - 9549
• a: 14.4488 ± 0.0013 Å
• b: 7.0914 ± 0.0006 Å
• c: 12.1819 ± 0.0011 Å
• α: 90°
• β: 96.893 ± 0.001°
• γ: 90°
• Cell volume: 1239.16 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No