Information card for entry 4037015

Structure parameters

• Formula: C26 H21 N O
• Calculated formula: C26 H21 N O
• SMILES: o1c(c2ccccc2C)c(c(c1c1ccccc1)CC#N)c1ccc(cc1)C
• 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: 16.523 ± 0.0008 Å
• b: 5.8117 ± 0.0003 Å
• c: 21.7152 ± 0.001 Å
• α: 90°
• β: 103.099 ± 0.002°
• γ: 90°
• Cell volume: 2030.98 ± 0.17 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.1182
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No