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Information card for entry 1513074
Preview
| Coordinates | 1513074.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H10 N6 O6 |
|---|---|
| Calculated formula | C15 H9 N O3 |
| SMILES | o1c2ccccc2cc(c1=O)C(=O)c1ccncc1 |
| Title of publication | Errata for Crystal structure of 4-isonicotinoyl coumarin |
| Authors of publication | Ivanova, Bojidarka; Nikolova, R.; Zareva, S.; Mayer-Figge, H.; Sheldrick, W.; Spiteller, Michael |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2010 |
| Journal volume | 26 |
| Pages of publication | 43 - 43 |
| a | 7.801 ± 0.002 Å |
| b | 16.248 ± 0.005 Å |
| c | 9.812 ± 0.002 Å |
| α | 90° |
| β | 107.449 ± 0.01° |
| γ | 90° |
| Cell volume | 1186.4 ± 0.5 Å3 |
| Cell temperature | 199 ± 2 K |
| Ambient diffraction temperature | 199 ± 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 | 0.0778 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.0983 |
| Weighted residual factors for all reflections included in the refinement | 0.1118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513074.cif |
| 175162 | 2016-01-28 | cif/1/51/ (antanas@kurmis) Updating journal name for entry 1513074. |
1513074.cif |
| 175161 | 2016-01-28 | cif/1/51/30/ (antanas@kurmis) Updating bibliography for entry 1513074. |
1513074.cif |
| 91915 | 2013-12-19 | cif/1/51/30/ Fixing bibliographies for CIFs 1513064-1513067 and 1513069-1513075: moving author contacts from '_chemical_name_systematic' field to appropriate tags. Adding DOIs where missing. |
1513074.cif |
| 91431 | 2013-12-13 | cif/ Adding structures of 1513074 via cif-deposit CGI script. |
1513074.cif |
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Users of the data should acknowledge the original authors of the
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