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Information card for entry 2236213
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| Coordinates | 2236213.cif |
|---|---|
| Structure factors | 2236213.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(2-Oxo-2,3,4,5-tetrahydrofuran-3-yl)-1-benzofuran-2-carbonitrile |
|---|---|
| Formula | C13 H9 N O3 |
| Calculated formula | C13 H9 N O3 |
| SMILES | o1c(c(c2ccccc12)C1C(=O)OCC1)C#N |
| Title of publication | 3-(2-Oxo-2,3,4,5-tetrahydrofuran-3-yl)-1-benzofuran-2-carbonitrile |
| Authors of publication | Okuda, Kensuke; Hirota, Takashi; Nishina, Yuta; Ishida, Hiroyuki |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o2819 |
| a | 5.2724 ± 0.0007 Å |
| b | 10.734 ± 0.0016 Å |
| c | 19.176 ± 0.003 Å |
| α | 82.634 ± 0.004° |
| β | 82.532 ± 0.005° |
| γ | 80.371 ± 0.004° |
| Cell volume | 1054.6 ± 0.3 Å3 |
| Cell temperature | 180 ± 1 K |
| Ambient diffraction temperature | 180 ± 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 | 0.0668 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1234 |
| Weighted residual factors for all reflections included in the refinement | 0.1331 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181284 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/62. |
2236213.cif 2236213.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236213.cif 2236213.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236213.cif 2236213.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236213.cif 2236213.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236213.cif 2236213.hkl |
| 69782 | 2012-12-21 | cif/ Adding structures of 2236213 via cif-deposit CGI script. |
2236213.cif |
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Users of the data should acknowledge the original authors of the
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