Information card for entry 4037014

Structure parameters

• Formula: C25 H18 Cl N O2
• Calculated formula: C25 H18 Cl N O2
• SMILES: Clc1ccc(c2oc(c(c3ccc(cc3)C)c2CC#N)c2c(O)cccc2)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: 6.0626 ± 0.0011 Å
• b: 8.9367 ± 0.0017 Å
• c: 18.296 ± 0.003 Å
• α: 92.163 ± 0.006°
• β: 94.933 ± 0.006°
• γ: 94.674 ± 0.006°
• Cell volume: 983.3 ± 0.3 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: 0.1611
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No