Information card for entry 2217994

Structure parameters

• Chemical name: 3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl 4-aminobenzoate
• Formula: C18 H13 N O4
• Calculated formula: C18 H13 N O4
• SMILES: c1(ccc(N)cc1)C(=O)OC1=C(C(=O)c2c(C1=O)cccc2)C
• Title of publication: 3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl 4-aminobenzoate
• Authors of publication: Bambagiotti-Alberti, Massimo; Bartolucci, Gianluca; Bruni, Bruno; Coran, Silvia; Di Vaira, Massimo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o718
• a: 7.6217 ± 0.0006 Å
• b: 9.6142 ± 0.0007 Å
• c: 10.6456 ± 0.0007 Å
• α: 101.618 ± 0.006°
• β: 110.77 ± 0.007°
• γ: 89.019 ± 0.006°
• Cell volume: 713.18 ± 0.1 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0542
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes