Information card for entry 4516079

Structure parameters

• Formula: C10 H13 Cl N4 O
• Calculated formula: C10 H13 Cl N4 O
• SMILES: Clc1ccc(c2nc(N(C)C)[nH]n2)cc1.O
• Title of publication: 3-Dialkylamino-1,2,4-triazoles via Zn^II-Catalyzed Acyl Hydrazide-Dialkylcyanamide Coupling.
• Authors of publication: Yunusova, Sevilya N.; Bolotin, Dmitrii S.; Suslonov, Vitalii V.; Vovk, Mikhail A.; Tolstoy, Peter M.; Kukushkin, Vadim Yu
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 7
• Pages of publication: 7224 - 7234
• a: 13.8204 ± 0.0017 Å
• b: 7.1084 ± 0.0007 Å
• c: 24.264 ± 0.004 Å
• α: 90°
• β: 105.34 ± 0.014°
• γ: 90°
• Cell volume: 2298.8 ± 0.5 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/c 1
• Hall space group symbol: -I 2yc
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No