Information card for entry 2225478

Structure parameters

• Chemical name: 1-[3-(4-Methoxyphenyl)-6-methyl-1,6-dihydro-1,2,4,5-tetrazin-1-yl]propanone
• Formula: C13 H16 N4 O2
• Calculated formula: C13 H16 N4 O2
• SMILES: O(c1ccc(cc1)C1=NN(C(N=N1)C)C(=O)CC)C
• Title of publication: 1-[3-(4-Methoxyphenyl)-6-methyl-1,6-dihydro-1,2,4,5-tetrazin-1-yl]propanone
• Authors of publication: Yang, Zhen-zhen; Xu, Feng; Chen, Hong-yun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o969
• a: 8.345 ± 0.002 Å
• b: 8.4898 ± 0.0019 Å
• c: 10.245 ± 0.003 Å
• α: 113.232 ± 0.006°
• β: 99.82 ± 0.015°
• γ: 93.268 ± 0.011°
• Cell volume: 651 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes