Information card for entry 4514819

Structure parameters

• Chemical name: 1,3-dioxoisoindolin-2-yl (1R,2S)-2-(4-chlorophenyl)-1-phenylcyclopropane-1-carboxylate
• Formula: C24 H16 Br N O4
• Calculated formula: C24 H16 Br N O4
• SMILES: Brc1ccc([C@H]2[C@@](C(=O)ON3C(=O)c4ccccc4C3=O)(c3ccccc3)C2)cc1
• Title of publication: Enantioselective Assembly of Congested Cyclopropanes using Redox-Active Aryldiazoacetates
• Authors of publication: Yu, Zhunzhun; Mendoza, Abraham
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 7870
• a: 9.7213 ± 0.00019 Å
• b: 9.12937 ± 0.00016 Å
• c: 12.1367 ± 0.0003 Å
• α: 90°
• β: 102.827 ± 0.002°
• γ: 90°
• Cell volume: 1050.24 ± 0.04 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No