Information card for entry 1567143

Structure parameters

• Chemical name: (Z)-6-(4-Bromobenzylidene)-4-((4-bromophenyl)ethynyl)-4-cyclopropyl-5-oxaspiro[2.4]heptan-7-one
• Formula: C24 H18 Br2 O2
• Calculated formula: C24 H18 Br2 O2
• Title of publication: Regio- and stereoselective base-catalyzed assembly of 6-methylene-5-oxaspiro[2.4]heptanones from alkynyl cyclopropyl ketones
• Authors of publication: Samultceva, Sofia O.; Dvorko, Marina Yu.; Shabalin, Dmitrii A.; Ushakov, Igor’ A.; Vashchenko, Alexander V.; Schmidt, Elena Yu.; Trofimov, Boris A.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 26
• Pages of publication: 5325 - 5333
• a: 10.087 ± 0.003 Å
• b: 24.117 ± 0.007 Å
• c: 10.137 ± 0.003 Å
• α: 90°
• β: 119.385 ± 0.008°
• γ: 90°
• Cell volume: 2148.7 ± 1.1 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 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: 0.1971
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No