Information card for entry 4035638

Structure parameters

• Formula: C14 H11 N3 O
• Calculated formula: C14 H11 N3 O
• SMILES: O=Cc1c(C)nn2c1nccc2c1ccccc1
• Title of publication: 3-Formylpyrazolo[1,5- a]pyrimidines as Key Intermediates for the Preparation of Functional Fluorophores.
• Authors of publication: Castillo, Juan-Carlos; Tigreros, Alexis; Portilla, Jaime
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 18
• Pages of publication: 10887 - 10897
• a: 14.466 ± 0.002 Å
• b: 7.833 ± 0.0015 Å
• c: 20.727 ± 0.004 Å
• α: 90°
• β: 98.549 ± 0.015°
• γ: 90°
• Cell volume: 2322.5 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/c 1
• Hall space group symbol: -I 2yc
• Residual factor for all reflections: 0.0792
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1616
• Weighted residual factors for all reflections included in the refinement: 0.1816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No