Information card for entry 7156150

Structure parameters

• Chemical name: Dimethyl 2-[5-bromo-2-(methoxymethoxy)phenyl]cyclopropane-1,1-dicarboxylate
• Formula: C14 H15 Br O6
• Calculated formula: C14 H15 Br O6
• 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: 8.0373 ± 0.0004 Å
• b: 17.6384 ± 0.0009 Å
• c: 10.4852 ± 0.0005 Å
• α: 90°
• β: 97.079 ± 0.001°
• γ: 90°
• Cell volume: 1475.1 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No