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Information card for entry 2240373
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| Coordinates | 2240373.cif |
|---|---|
| Structure factors | 2240373.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 3-[2-(4-Methylphenyl)ethynyl]-2<i>H</i>-chromen-2-one |
|---|---|
| Formula | C18 H12 O2 |
| Calculated formula | C18 H12 O2 |
| SMILES | o1c(=O)c(cc2ccccc12)C#Cc1ccc(cc1)C |
| Title of publication | Crystal structure of 3-[2-(4-methylphenyl)ethynyl]-2<i>H</i>-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 |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | o90 - o91 |
| a | 8.4695 ± 0.0002 Å |
| b | 10.6759 ± 0.0002 Å |
| c | 14.5208 ± 0.0002 Å |
| α | 90° |
| β | 98.093 ± 0.002° |
| γ | 90° |
| Cell volume | 1299.89 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0415 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.1024 |
| Weighted residual factors for all reflections included in the refinement | 0.1053 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181903 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03 |
2240373.cif 2240373.hkl |
| 181323 | 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 2/24/03. |
2240373.cif 2240373.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. |
2240373.cif 2240373.hkl |
| 129522 | 2015-01-11 | cif/ hkl/ Adding structures of 2240373 via cif-deposit CGI script. |
2240373.cif 2240373.hkl |
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Users of the data should acknowledge the original authors of the
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