Information card for entry 7222353

Structure parameters

• Formula: C27 H22 N2 O2
• Calculated formula: C27 H22 N2 O2
• SMILES: n12nc(c(c1c1ccccc1cc2c1ccccc1)CCC(=O)O)c1ccc(cc1)C
• Title of publication: An unexpected three-component reaction of 2-alkylenecyclobutanone, N'-(2-alkynylbenzylidene)hydrazide with water
• Authors of publication: Pan, Xiaolin; Wang, He; xia, hongguang; Wu, Jie
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 9.458 ± 0.002 Å
• b: 10.741 ± 0.003 Å
• c: 11.55 ± 0.003 Å
• α: 72.789 ± 0.004°
• β: 81.884 ± 0.004°
• γ: 68.844 ± 0.004°
• Cell volume: 1044.5 ± 0.5 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1621
• Weighted residual factors for all reflections included in the refinement: 0.1837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No