Information card for entry 2004726

Structure parameters

• Common name: JLG-244
• Chemical name: 2,4-dinitro-cis-1,5-dimethyl-2,4-diazabicyclo[3,2.0]heptan-3-one
• Formula: C7 H10 N4 O5
• Calculated formula: C7 H10 N4 O5
• SMILES: [C@]12(C)N(N(=O)=O)C(=O)N(N(=O)=O)[C@@]1(C)CC2
• Title of publication: <i>cis</i>-1,5-Dimethyl-2,4-dinitro-2,4-diazabicyclo[3.2.0]heptan-3-one and <i>cis</i>-1,5-Dimethyl-2,4-dinitro-2,4-diazabicyclo[3.1.0]hexan-3-one
• Authors of publication: Deschamps, J. R.; George, C.; Gilardi, R. D.; Gagnon, J. L.; Zajac, Jnr, W. W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 993 - 995
• a: 5.934 ± 0.002 Å
• b: 9.237 ± 0.002 Å
• c: 17.512 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 959.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for all reflections: 0.0904
• Weighted residual factors for significantly intense reflections: 0.0831
• Goodness-of-fit parameter for all reflections: 1.071
• Goodness-of-fit parameter for significantly intense reflections: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No