Information card for entry 2243008

Structure parameters

• Chemical name: 8-Amino-3,4-diethyl-6-methyl-1<i>H</i>-isochromen-1-one
• Formula: C14 H17 N O2
• Calculated formula: C14 H17 N O2
• SMILES: o1c(=O)c2c(N)cc(cc2c(c1CC)CC)C
• Title of publication: Crystal structures of two new isocoumarin derivatives: 8-amino-6-methyl-3,4-diphenyl-1<i>H</i>-isochromen-1-one and 8-amino-3,4-diethyl-6-methyl-1<i>H</i>-isochromen-1-one
• Authors of publication: Syed Abuthahir, S.; NizamMohideen, M.; Mayakrishnan, S.; Uma Maheswari, N.; Viswanathan, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 8
• Pages of publication: 1117 - 1122
• a: 10.4844 ± 0.0008 Å
• b: 26.562 ± 0.002 Å
• c: 9.3651 ± 0.0006 Å
• α: 90°
• β: 105.367 ± 0.003°
• γ: 90°
• Cell volume: 2514.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1075
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes