Information card for entry 2311395

Structure parameters

• Chemical name: 2-(1<i>H</i>-1-Benzofuran-2-yl)-2-oxoethyl 2-nitrobenzoate
• Formula: C17 H11 N O6
• Calculated formula: C17 H11 N O6
• SMILES: N(=O)(=O)c1c(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: 9.3022 ± 0.001 Å
• b: 28.482 ± 0.003 Å
• c: 5.5208 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1462.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No