Information card for entry 2238557

Structure parameters

• Chemical name: (4<i>S</i>*)-2-Methylamino-3-nitro-4-(4-nitrophenyl)-5,6,7,8-tetrahydro-4<i>H</i>-chromen-5-one
• Formula: C16 H15 N3 O6
• Calculated formula: C16 H15 N3 O6
• SMILES: c1cc(ccc1C1C2=C(CCCC2=O)OC(=C1N(=O)=O)NC)N(=O)=O
• Title of publication: (4<i>S</i>*)-2-Methylamino-3-nitro-4-(4-nitrophenyl)-5,6,7,8-tetrahydro-4<i>H</i>-chromen-5-one
• Authors of publication: Narayanan, P.; Kamalraja, Jayabal; Perumal, Paramasivam T.; Sethusankar, K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: o1380 - o1381
• a: 8.2587 ± 0.0003 Å
• b: 8.7679 ± 0.0004 Å
• c: 10.9346 ± 0.0005 Å
• α: 101.616 ± 0.002°
• β: 90.426 ± 0.002°
• γ: 91.93 ± 0.002°
• Cell volume: 775.05 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0525
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes