Information card for entry 7152695

Structure parameters

• Formula: C27 H20 Cl N3 O2 S
• Calculated formula: C27 H20 Cl N3 O2 S
• SMILES: S(=O)(=O)(N1[C@H]2c3c([C@@H](c4c(Cl)nccc14)N=C2c1ccccc1)cccc3)c1ccc(cc1)C
• Title of publication: Silver triflate-catalyzed tandem reaction of N'-(2-alkynylbenzylidene)hydrazide with pyridyne.
• Authors of publication: Jiang, Lingyong; Yu, Xingxin; Fang, Bing; Wu, Jie
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 40
• Pages of publication: 8102 - 8107
• a: 10.673 ± 0.005 Å
• b: 8.677 ± 0.004 Å
• c: 12.475 ± 0.006 Å
• α: 90°
• β: 90.403 ± 0.007°
• γ: 90°
• Cell volume: 1155.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No