Information card for entry 4020091

Structure parameters

• Chemical name: 6-chloro-9-cyclopropylpyrido[3,2-e][1,2,4]triazolo[4,3-a]pyrazine
• Formula: C11 H8 Cl N5
• Calculated formula: C11 H8 Cl N5
• Authors of publication: Unciti-Broceta, A.; Pineda-de-las-Infantas, M.J.; Díaz-Mochón, J.J.; Romagnoli, R.; Baraldi, P.G.; Gallo, M.A.; Espinosa, A.
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 2878 - 2880
• a: 9.9826 ± 0.0009 Å
• b: 14.2394 ± 0.0013 Å
• c: 15.8551 ± 0.0014 Å
• α: 100.842 ± 0.001°
• β: 106.831 ± 0.001°
• γ: 97.898 ± 0.001°
• Cell volume: 2074.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0932
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No