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Information card for entry 7054986
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| Coordinates | 7054986.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Ethyl 6,8-dichloro-2-hydroxy-2-(pyridin-4-yl)-2H-chromene-3-carboxylate |
|---|---|
| Formula | C17 H13 Cl2 N O4 |
| Calculated formula | C17 H13 Cl2 N O4 |
| SMILES | c1(cc(cc2c1OC(C(=C2)C(=O)OCC)(c1ccncc1)O)Cl)Cl |
| Title of publication | A simple and efficient one-pot synthesis of 2-alkyl/aryl/pyridyl substituted 2H-chromenes |
| Authors of publication | Chandrasekhara Rao, Lenka; Satish Kumar, Nandigama; Jagadeesh Babu, Nanubolu; Mitaram Meshram, Harshadas |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 9 |
| Pages of publication | 7164 |
| a | 7.7181 ± 0.0013 Å |
| b | 8.3117 ± 0.0014 Å |
| c | 14.132 ± 0.002 Å |
| α | 99.319 ± 0.003° |
| β | 103.875 ± 0.002° |
| γ | 106.46 ± 0.003° |
| Cell volume | 817.9 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0649 |
| Residual factor for significantly intense reflections | 0.0554 |
| Weighted residual factors for significantly intense reflections | 0.1352 |
| Weighted residual factors for all reflections included in the refinement | 0.1415 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.121 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7054986.cif |
| 171772 | 2015-12-31 | cif/ (antanas@kurmis) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries. |
7054986.cif |
| 155213 | 2015-09-08 | cif/ Updating files of 7054986 Original log message: Adding full bibliography for 7054986.cif. |
7054986.cif |
| 141017 | 2015-07-08 | cif/ Adding structures of 7054986 via cif-deposit CGI script. |
7054986.cif |
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