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Information card for entry 2240246
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| Coordinates | 2240246.cif |
|---|---|
| Structure factors | 2240246.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl (6-hydroxy-1-benzofuran-3-yl)acetate sesquihydrate |
|---|---|
| Formula | C12 H15 O5.5 |
| Calculated formula | C12 H15 O5.5 |
| SMILES | c12c(cc(O)cc1)occ2CC(=O)OCC.O.O |
| Title of publication | Crystal structure of ethyl (6-hydroxy-1-benzofuran-3-yl)acetate sesquihydrate |
| Authors of publication | Krishnaswamy, G.; Suchetan, P. A.; Sreenivasa, S.; Naveen, S.; Lokanath, N. K.; Aruna Kumar, D. B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| Pages of publication | 541 - 543 |
| a | 29.191 ± 0.006 Å |
| b | 7.3291 ± 0.0017 Å |
| c | 12.587 ± 0.003 Å |
| α | 90° |
| β | 113.074 ± 0.013° |
| γ | 90° |
| Cell volume | 2477.5 ± 1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.2464 |
| Residual factor for significantly intense reflections | 0.0671 |
| Weighted residual factors for significantly intense reflections | 0.1723 |
| Weighted residual factors for all reflections included in the refinement | 0.2241 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 196234 (current) | 2017-05-05 | cif/2 Fixing Z values and formulae |
2240246.cif 2240246.hkl |
| 181902 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/02 |
2240246.cif 2240246.hkl |
| 181322 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/02. |
2240246.cif 2240246.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240246.cif 2240246.hkl |
| 127788 | 2014-11-22 | cif/ hkl/ Adding structures of 2240246 via cif-deposit CGI script. |
2240246.cif 2240246.hkl |
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Users of the data should acknowledge the original authors of the
structural data.