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Information card for entry 2237184
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| Coordinates | 2237184.cif |
|---|---|
| Structure factors | 2237184.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-[(3-Oxo-1-benzofuran-6-yl)oxy]acetonitrile |
|---|---|
| Formula | C11 H8 O3 |
| Calculated formula | C11 H8 O3 |
| SMILES | C1C(=O)c2c(cc(cc2)OCC#C)O1 |
| Title of publication | 2-[(3-Oxo-1-benzofuran-6-yl)oxy]acetonitrile |
| Authors of publication | Kinfe, Henok H.; Belay, Yonas H.; Phasha, Zanele H. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | o74 |
| a | 16.8785 ± 0.0005 Å |
| b | 5.4202 ± 0.0002 Å |
| c | 19.6107 ± 0.0006 Å |
| α | 90° |
| β | 91.469 ± 0.002° |
| γ | 90° |
| Cell volume | 1793.49 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.032 |
| Residual factor for significantly intense reflections | 0.0301 |
| Weighted residual factors for all reflections included in the refinement | 0.0758 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2237184.cif 2237184.hkl |
| 181293 | 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 2/23/71. |
2237184.cif 2237184.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. |
2237184.cif 2237184.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237184.cif 2237184.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. | 2237184.cif 2237184.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237184.cif 2237184.hkl |
| 73405 | 2013-02-20 | cif/ Adding structures of 2237184 via cif-deposit CGI script. |
2237184.cif |
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Users of the data should acknowledge the original authors of the
structural data.