Information card for entry 4037447

Structure parameters

• Chemical name: 5-(m-tolyl)pyrido[2,3-e][1,2,4]triazolo[4,3-c]pyrimidine
• Formula: C15 H11 N5
• Calculated formula: C15 H11 N5
• SMILES: n1ncn2c(nc3cccnc3c12)c1cc(ccc1)C
• Title of publication: Controlled Dimroth Rearrangement in the Suzuki-Miyaura Cross Coupling of Triazolopyridopyrimidines.
• Authors of publication: Champiré, Anthony; Vala, Christine; Laabid, Achraf; Benharref, Ahmed; Marchivie, Mathieu; Plé, Karen; Routier, Sylvain
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 24
• Pages of publication: 12506 - 12513
• a: 7.0355 ± 0.0018 Å
• b: 7.546 ± 0.003 Å
• c: 22.72 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1206.2 ± 0.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No