Information card for entry 2311396

Structure parameters

• Chemical name: 2-(1<i>H</i>-1-Benzofuran-2-yl)-2-oxoethyl 2-aminobenzoate
• Formula: C17 H13 N O4
• Calculated formula: C17 H13 N O4
• SMILES: Nc1c(C(=O)OCC(=O)c2oc3ccccc3c2)cccc1
• Title of publication: Two closely related 2-(benzo-furan-2-yl)-2-oxoethyl benzoates: structural differences and C-H⋯O hydrogen-bonded supra-molecular assemblies.
• Authors of publication: Then, Li Yee; Chidan Kumar, C. S.; Kwong, Huey Chong; Win, Yip-Foo; Mah, Siau Hui; Quah, Ching Kheng; Naveen, S.; Warad, Ismail
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 7
• Pages of publication: 1087 - 1091
• a: 5.1839 ± 0.0012 Å
• b: 10.853 ± 0.003 Å
• c: 12.269 ± 0.003 Å
• α: 93.562 ± 0.003°
• β: 91.167 ± 0.003°
• γ: 98.714 ± 0.003°
• Cell volume: 680.7 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0735
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No