Information card for entry 7228642

Structure parameters

• Formula: C29 H25 Cl2 N7 O S
• Calculated formula: C29 H25 Cl2 N7 O S
• SMILES: S(c1n(c(nn1)C1CCN(CC1)c1ncnc2c1cccc2)c1ccccc1)CC(=O)Nc1ccc(Cl)cc1Cl
• Title of publication: Synthesis of novel 1,2,4-triazole derivatives containing the quinazolinylpiperidinyl moiety and N-(substituted phenyl)acetamide group as efficient bactericides against the phytopathogenic bacterium Xanthomonas oryzae pv. oryzae
• Authors of publication: Yang, Lan; Bao, Xiao-Ping
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 54
• Pages of publication: 34005
• a: 8.764 ± 0.0005 Å
• b: 10.666 ± 0.0005 Å
• c: 15.4487 ± 0.0009 Å
• α: 74.316 ± 0.005°
• β: 82.742 ± 0.005°
• γ: 82.883 ± 0.004°
• Cell volume: 1373.09 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No