Information card for entry 2213227

Structure parameters

• Chemical name: 2-[2-(Methylamino)-3-nitro-4H-chromen-4-yl]phenyl acetate
• Formula: C18 H16 N2 O5
• Calculated formula: C18 H16 N2 O5
• SMILES: c12ccccc1C(C(=C(NC)O2)N(=O)=O)c1ccccc1OC(=O)C
• Title of publication: 2-[2-(Methylamino)-3-nitro-4<i>H</i>-chromen-4-yl]phenyl acetate
• Authors of publication: D. Gayathri; D. Velmurugan; K. Ravikumar; K. Geetha; H. Surya Prakash Rao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2300 - o2302
• a: 23.7412 ± 0.0013 Å
• b: 8.3846 ± 0.0005 Å
• c: 16.1457 ± 0.0009 Å
• α: 90°
• β: 96.44 ± 0.001°
• γ: 90°
• Cell volume: 3193.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0497
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes