Information card for entry 7054704

Structure parameters

• Common name: Quinazolinone
• Chemical name: 9-(4-chlorophenyl)-6,6-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
• Formula: C17 H17 Cl N4 O
• Calculated formula: C17 H17 Cl N4 O
• SMILES: Clc1ccc(C2n3ncnc3NC3=C2C(=O)CC(C3)(C)C)cc1
• Title of publication: Nickel nanoparticles assisted regioselective synthesis of pyrazoloquinolinone and triazoloquinazolinone derivatives
• Authors of publication: Singh, Nongthombam Geetmani; Nagarajaprakash, Rammamorthy; Rani, Jims World Star; Kathing, Chingrishon; Nongrum, Ridaphun; Nongkhlaw, Rishanlang
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 5
• Pages of publication: 3908
• a: 6.0023 ± 0.0011 Å
• b: 12.317 ± 0.002 Å
• c: 12.46 ± 0.002 Å
• α: 67.981 ± 0.017°
• β: 77.245 ± 0.015°
• γ: 80.977 ± 0.015°
• Cell volume: 830.1 ± 0.3 ų
• Cell temperature: 291.9 ± 0.9 K
• Ambient diffraction temperature: 291.9 ± 0.9 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.084997
• Residual factor for significantly intense reflections: 0.053494
• Weighted residual factors for all reflections included in the refinement: 0.140108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03577
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No