Information card for entry 4037016

Structure parameters

• Formula: C24 H15 Br2 N O2
• Calculated formula: C24 H15 Br2 N O2
• SMILES: Brc1ccc(c2oc(c3ccccc3O)c(c2CC#N)c2ccc(Br)cc2)cc1
• Title of publication: Solvent-Free DABCO-Mediated [3 + 2] Cycloadditions of Donor-Acceptor Cyclopropanes with Aldehydes: Strategy for Synthesis of Fully Substituted Furans.
• Authors of publication: Liu, Jiaming; Ye, Weijian; Qing, Xushun; Wang, Cunde
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 17
• Pages of publication: 7970 - 7976
• a: 6.0958 ± 0.0013 Å
• b: 8.9005 ± 0.0018 Å
• c: 18.462 ± 0.004 Å
• α: 91.851 ± 0.006°
• β: 94.524 ± 0.007°
• γ: 94.956 ± 0.007°
• Cell volume: 994 ± 0.4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1815
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No