Information card for entry 2311397

Structure parameters

• Chemical name: 2-(Benzofuran-2-yl)-2-oxoethyl 2-chlorobenzoate
• Formula: C17 H11 Cl O4
• Calculated formula: C17 H11 Cl O4
• SMILES: Clc1c(C(=O)OCC(=O)c2oc3ccccc3c2)cccc1
• Title of publication: Steric repulsion and supra-molecular assemblies <i>via</i> a two-dimensional plate by C-H⋯O hydrogen bonds in two closely related 2-(benzo-furan-2-yl)-2-oxoethyl benzoates.
• 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 8
• Pages of publication: 1227 - 1231
• a: 5.5333 ± 0.0008 Å
• b: 11.3212 ± 0.0017 Å
• c: 11.5186 ± 0.0018 Å
• α: 92.283 ± 0.003°
• β: 91.536 ± 0.003°
• γ: 99.638 ± 0.003°
• Cell volume: 710.41 ± 0.19 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0611
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No