Information card for entry 2230029

Structure parameters

• Chemical name: 6-Methoxy-<i>N</i>-methyl-3-nitro-4-nitromethyl-4<i>H</i>-chromen-2-amine
• Formula: C12 H13 N3 O6
• Calculated formula: C12 H13 N3 O6
• SMILES: c12ccc(cc1C(C(=C(NC)O2)N(=O)=O)CN(=O)=O)OC
• Title of publication: 6-Methoxy-<i>N</i>-methyl-3-nitro-4-nitromethyl-4<i>H</i>-chromen-2-amine
• Authors of publication: Muthukumaran, J.; Parthiban, A.; Manivel, P.; Rao, H. Surya Prakash; Krishna, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1276 - o1277
• a: 6.8354 ± 0.0002 Å
• b: 9.4363 ± 0.0002 Å
• c: 19.9332 ± 0.0004 Å
• α: 90°
• β: 90.777 ± 0.002°
• γ: 90°
• Cell volume: 1285.59 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes