Information card for entry 7156151

Structure parameters

• Chemical name: Dimethyl 2-(5-bromo-2-hydroxyphenyl)cyclopropane-1,1-dicarboxylate
• Formula: C13 H13 Br O5
• Calculated formula: C13 H13 Br O5
• Title of publication: Donor-acceptor cyclopropanes as ortho-quinone methide equivalents in formal (4 + 2)-cycloaddition to alkenes.
• Authors of publication: Ivanov, Konstantin L.; Bezzubov, Stanislav I.; Melnikov, Mikhail Ya; Budynina, Ekaterina M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 3897 - 3909
• a: 8.4387 ± 0.0011 Å
• b: 8.5555 ± 0.0011 Å
• c: 9.4816 ± 0.0012 Å
• α: 97.917 ± 0.002°
• β: 100.06 ± 0.002°
• γ: 92.556 ± 0.002°
• Cell volume: 665.94 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No