Information card for entry 7107500

Structure parameters

• Formula: C22 H17 N3 O
• Calculated formula: C22 H17 N3 O
• SMILES: O(c1c(C(=C=Cn2nnc3ccccc23)c2ccccc2)cccc1)C
• Title of publication: Synthesis of allene triazole through iron catalyzed regioselective addition to propargyl alcohols
• Authors of publication: Wuming Yan; Xiaohan Ye; Keith Weise; Jeffrey L. Petersen; Xiaodong Shi
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 3521
• a: 9.8385 ± 0.0008 Å
• b: 11.9791 ± 0.001 Å
• c: 15.5682 ± 0.0013 Å
• α: 90°
• β: 93.823 ± 0.001°
• γ: 90°
• Cell volume: 1830.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0662
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No