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Information card for entry 2237501
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| Coordinates | 2237501.cif |
|---|---|
| Structure factors | 2237501.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 2-amino-4-(4-bromophenyl)-6-methoxy-4<i>H</i>-benzo[<i>h</i>]chromene-3-carboxylate |
|---|---|
| Formula | C23 H20 Br N O4 |
| Calculated formula | C23 H20 Br N O4 |
| SMILES | Brc1ccc(C2c3c(OC(=C2C(=O)OCC)N)c2ccccc2c(OC)c3)cc1 |
| Title of publication | Ethyl 2-amino-4-(4-bromophenyl)-6-methoxy-4<i>H</i>-benzo[<i>h</i>]chromene-3-carboxylate |
| Authors of publication | El-Agrody, Ahmed M.; Fouda, Ahmed M.; Al-Omar, Mohamed A.; Amr, Abd El-Galil E.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | o435 - o436 |
| a | 13.1543 ± 0.0014 Å |
| b | 16.811 ± 0.0018 Å |
| c | 9.3672 ± 0.0012 Å |
| α | 90° |
| β | 96.628 ± 0.01° |
| γ | 90° |
| Cell volume | 2057.6 ± 0.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.1256 |
| Residual factor for significantly intense reflections | 0.0596 |
| Weighted residual factors for significantly intense reflections | 0.1278 |
| Weighted residual factors for all reflections included in the refinement | 0.1642 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2237501.cif 2237501.hkl |
| 181297 | 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 2/23/75. |
2237501.cif 2237501.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. |
2237501.cif 2237501.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237501.cif 2237501.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237501.cif 2237501.hkl |
| 78793 | 2013-04-02 | cif/ Adding structures of 2237501 via cif-deposit CGI script. |
2237501.cif |
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Users of the data should acknowledge the original authors of the
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