Information card for entry 2239890

Structure parameters

• Chemical name: 4-(4-Methoxyphenyl)-7,7-dimethyl-2-methylamino-3-nitro-7,8-dihydro-4<i>H</i>-chromen-5(6<i>H</i>)-one
• Formula: C19 H22 N2 O5
• Calculated formula: C19 H22 N2 O5
• SMILES: c1(ccc(cc1)C1C(=C(NC)OC2=C1C(=O)CC(C2)(C)C)N(=O)=O)OC
• Title of publication: Crystal structure of 4-(4-methoxyphenyl)-7,7-dimethyl-2-methylamino-3-nitro-7,8-dihydro-4<i>H</i>-chromen-5(6<i>H</i>)-one
• Authors of publication: Inglebert, S. Antony; Kamalraja, Jayabal; Sethusankar, K.; Perumal, Paramasivam T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o901 - o902
• a: 9.6793 ± 0.0007 Å
• b: 16.3059 ± 0.0012 Å
• c: 11.9205 ± 0.0008 Å
• α: 90°
• β: 106.128 ± 0.002°
• γ: 90°
• Cell volume: 1807.4 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes