Information card for entry 7156154

Structure parameters

• Chemical name: Dimethyl 2-[5-bromo-3-methoxy-2-(methoxymethoxy)phenyl]cyclopropane-1,1-dicarboxylate
• Formula: C16 H19 Br O7
• Calculated formula: C16 H19 Br O7
• 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: 9.6172 ± 0.0005 Å
• b: 18.6822 ± 0.001 Å
• c: 10.3451 ± 0.0005 Å
• α: 90°
• β: 109.39 ± 0.001°
• γ: 90°
• Cell volume: 1753.28 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0425
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No