Information card for entry 7245123

Structure parameters

• Chemical name: 6-chloro-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine
• Formula: C10 H7 Cl N4
• Calculated formula: C10 H7 Cl N4
• SMILES: Clc1nn2c(nnc2C)c2c1cccc2
• Title of publication: Centroid…centroid and hydrogen bond interactions as robust supramolecular units for crystal engineering: X-ray crystallographic, computational and urease inhibitory investigations of 1,2,4-triazolo[3,4-a]phthalazines
• Authors of publication: Zaib, Sumera; Ibrar, Aliya; Ramay, Marriyam; Zahra, Shabab; Hökelek, Tuncer; Simpson, Jim; McAdam, Christopher John John; Awwad, Nasser S.; Ibrahium, Hala A.; Frontera, Antonio; Khan, Imtiaz
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 8.8082 ± 0.0001 Å
• b: 7.3685 ± 0.0001 Å
• c: 14.2931 ± 0.0002 Å
• α: 90°
• β: 90.213 ± 0.002°
• γ: 90°
• Cell volume: 927.66 ± 0.02 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No