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Information card for entry 2311398
Preview
| Coordinates | 2311398.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(Benzofuran-2-yl)-2-oxoethyl 2-methoxybenzoate |
|---|---|
| Formula | C18 H14 O5 |
| Calculated formula | C18 H14 O5 |
| SMILES | o1c2ccccc2cc1C(=O)COC(=O)c1c(OC)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 | 7.4094 ± 0.0003 Å |
| b | 9.7566 ± 0.0004 Å |
| c | 10.5832 ± 0.0005 Å |
| α | 83.43 ± 0.001° |
| β | 71.808 ± 0.001° |
| γ | 87.265 ± 0.001° |
| Cell volume | 721.99 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0543 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.115 |
| Weighted residual factors for all reflections included in the refinement | 0.1242 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311398.cif |
| 245852 | 2019-12-25 | cif/ Adding structures of 2311397, 2311398 via cif-deposit CGI script. |
2311398.cif |
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Users of the data should acknowledge the original authors of the
structural data.