Information card for entry 1507639

Structure parameters

• Formula: C19 H16 O2
• Calculated formula: C19 H16 O2
• SMILES: O=C(O)CC/C=C(C#Cc1ccccc1)/c1ccccc1
• Title of publication: 1,2,3-triazole: unique ligand in promoting iron-catalyzed propargyl alcohol dehydration.
• Authors of publication: Yan, Wuming; Ye, Xiaohan; Akhmedov, Novruz G.; Petersen, Jeffrey L.; Shi, Xiaodong
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 2358 - 2361
• a: 17.7995 ± 0.0016 Å
• b: 5.6603 ± 0.0005 Å
• c: 17.0003 ± 0.0018 Å
• α: 90°
• β: 113.183 ± 0.002°
• γ: 90°
• Cell volume: 1574.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0906
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No