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Information card for entry 2019850
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| Coordinates | 2019850.cif |
|---|---|
| Structure factors | 2019850.hkl |
| Original paper (by DOI) | HTML |
| Common name | 3-[2-(thiophen-3-yl)ethynyl]-2H-chromen-2-one |
|---|---|
| Chemical name | 3-[2-(Thiophen-3-yl)ethynyl]-2<i>H</i>-chromen-2-one |
| Formula | C15 H8 O2 S |
| Calculated formula | C15 H8 O2 S |
| SMILES | s1ccc(c1)C#Cc1c(=O)oc2c(c1)cccc2 |
| Title of publication | Crystal structure of 3-[2-(thiophen-3-yl)ethynyl]-2H-chromen-2-one |
| Authors of publication | Caracelli, Ignez; Maganhi, Stella H.; Stefani, Hélio A.; Gueogjian, Karina; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| Pages of publication | o154 |
| a | 10.7726 ± 0.0006 Å |
| b | 9.7572 ± 0.0003 Å |
| c | 12.2084 ± 0.0005 Å |
| α | 90° |
| β | 115.547 ± 0.006° |
| γ | 90° |
| Cell volume | 1157.77 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0548 |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for significantly intense reflections | 0.1499 |
| Weighted residual factors for all reflections included in the refinement | 0.1557 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181868 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/98. |
2019850.cif 2019850.hkl |
| 180866 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/98. |
2019850.cif 2019850.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019850.cif 2019850.hkl |
| 131558 | 2015-02-08 | cif/ hkl/ Adding structures of 2019850 via cif-deposit CGI script. |
2019850.cif 2019850.hkl |
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Users of the data should acknowledge the original authors of the
structural data.