Information card for entry 7119804

Structure parameters

• Formula: C17 H12 F3 N3 O
• Calculated formula: C17 H12 F3 N3 O
• SMILES: FC(F)(F)c1cc2c(cc1)c1nnn(c1OC2)Cc1ccccc1
• Title of publication: Convenient preparation of 4-diazoisochroman-3-imines and 3-subsituted 3,5-dihydroisochromeno[3,4-d][1,2,3]triazoles.
• Authors of publication: Ren, Anni; Lu, Ping; Wang, Yanguang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 26
• Pages of publication: 3769 - 3772
• a: 8.6016 ± 0.0006 Å
• b: 27.4748 ± 0.0015 Å
• c: 6.1928 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1463.53 ± 0.15 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No