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Information card for entry 2019100
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| Coordinates | 2019100.cif |
|---|---|
| Structure factors | 2019100.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-(2-Methoxyphenyl)-4-oxo-4<i>H</i>-chromone-3-carboxamide |
|---|---|
| Formula | C17 H13 N O4 |
| Calculated formula | C17 H13 N O4 |
| SMILES | COc1ccccc1NC(=O)c1coc2c(c1=O)cccc2 |
| Title of publication | Two polymorphs of <i>N</i>-(2-methoxyphenyl)-4-oxo-4<i>H</i>-chromone-3-carboxamide |
| Authors of publication | Gomes, Ligia R.; Low, John Nicolson; Borges, Fernanda; Cagide, Fernando |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | 927 - 933 |
| a | 8.9867 ± 0.0018 Å |
| b | 20.669 ± 0.004 Å |
| c | 14.856 ± 0.003 Å |
| α | 90° |
| β | 93.545 ± 0.004° |
| γ | 90° |
| Cell volume | 2754.2 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 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 | 0.0574 |
| Residual factor for significantly intense reflections | 0.0508 |
| Weighted residual factors for significantly intense reflections | 0.1135 |
| Weighted residual factors for all reflections included in the refinement | 0.1186 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180860 (current) | 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 2/01/91. |
2019100.cif 2019100.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. |
2019100.cif 2019100.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2019100.cif 2019100.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2019100.cif 2019100.hkl |
| 88287 | 2013-09-04 | cif/ Adding structures of 2019100, 2019101 via cif-deposit CGI script. |
2019100.cif |
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Users of the data should acknowledge the original authors of the
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