Information card for entry 4519355

Structure parameters

• Formula: C11 H18 N6 O2
• Calculated formula: C11 H18 N6 O2
• SMILES: O=C(c1nn[nH]c1)c1nnn(c1C)CCCC.OC
• Title of publication: Selective Synthesis of Azoloyl <i>NH</i>-1,2,3-Triazoles and Azolyl Diazoketones: Experimental and Computational Insights.
• Authors of publication: Shafran, Yuri M.; Hussein, Aqeel A.; Beliaev, Nikolai A.; Shevyrin, Vadim A.; Shityakov, Sergey; Beryozkina, Tetyana V.; Bakulev, Vasiliy A.
• Journal of publication: ACS omega
• Year of publication: 2022
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 5008 - 5031
• a: 16.633 ± 0.004 Å
• b: 6.8163 ± 0.0008 Å
• c: 25.874 ± 0.004 Å
• α: 90°
• β: 90.625 ± 0.017°
• γ: 90°
• Cell volume: 2933.3 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1699
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1607
• Weighted residual factors for all reflections included in the refinement: 0.2229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No