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Information card for entry 2235109
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| Coordinates | 2235109.cif |
|---|---|
| Structure factors | 2235109.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 2-amino-4-(4-fluorophenyl)-6-methoxy-4<i>H</i>- benzo[<i>h</i>]chromene-3-carboxylate |
|---|---|
| Formula | C23 H20 F N O4 |
| Calculated formula | C23 H20 F N O4 |
| SMILES | Fc1ccc(C2C(=C(Oc3c2cc(OC)c2c3cccc2)N)C(=O)OCC)cc1 |
| Title of publication | Ethyl 2-amino-4-(4-fluorophenyl)-6-methoxy-4<i>H</i>-benzo[<i>h</i>]chromene-3-carboxylate |
| Authors of publication | El-Agrody, Ahmed M.; Al-Omar, Mohamed A.; Amr, Abdel-Galil E.; Chia, Tze Shyang; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1803 - o1804 |
| a | 12.6844 ± 0.0003 Å |
| b | 16.1933 ± 0.0004 Å |
| c | 9.4579 ± 0.0002 Å |
| α | 90° |
| β | 94.288 ± 0.002° |
| γ | 90° |
| Cell volume | 1937.24 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0464 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.1114 |
| Weighted residual factors for all reflections included in the refinement | 0.1167 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181273 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/51. |
2235109.cif 2235109.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2235109.cif 2235109.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235109.cif 2235109.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235109.cif 2235109.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235109.cif 2235109.hkl |
| 61770 | 2012-07-05 | cif/ Adding structures of 2235109 via cif-deposit CGI script. |
2235109.cif |
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Users of the data should acknowledge the original authors of the
structural data.