Information card for entry 1555722

Structure parameters

• Formula: C9 H9 N3 O
• Calculated formula: C9 H9 N3 O
• SMILES: Oc1n[nH]nc1Cc1ccccc1
• Title of publication: A Fresh Look at the Staudinger Reaction on Azido Esters: Formation of 2H-1,2,3-Triazol-4-ols from α-Azido Esters Using Trialkyl Phosphines.
• Authors of publication: Taylor, Scott D.; Lohani, Chuda Raj
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 17
• Pages of publication: 4412 - 4415
• a: 17.673 ± 0.003 Å
• b: 5.8274 ± 0.0008 Å
• c: 8.4242 ± 0.0014 Å
• α: 90°
• β: 92.611 ± 0.013°
• γ: 90°
• Cell volume: 866.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1016
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.223
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No