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Information card for entry 2238504
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| Coordinates | 2238504.cif |
|---|---|
| Structure factors | 2238504.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Ethyl 2-amino-6-(4-bromophenyl)-4-(4-fluorophenyl)cyclohexa-1,3-diene-1-carboxylate |
|---|---|
| Chemical name | Ethyl 2-amino-6-(4-bromophenyl)-4-(4-fluorophenyl)cyclohexa-1,3-diene-1-carboxylate |
| Formula | C21 H19 Br F N O2 |
| Calculated formula | C21 H19 Br F N O2 |
| SMILES | CCOC(=O)C1=C(N)C=C(CC1c1ccc(cc1)Br)c1ccc(cc1)F |
| Title of publication | Ethyl 2-amino-6-(4-bromophenyl)-4-(4-fluorophenyl)cyclohexa-1,3-diene-1-carboxylate |
| Authors of publication | Narayana, B.; Sapnakumari, M.; Jasinski, Jerry P.; Fraiser, Peter M.; Yathirajan, H. S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1473 |
| a | 9.4599 ± 0.0002 Å |
| b | 23.3634 ± 0.0005 Å |
| c | 17.2312 ± 0.0004 Å |
| α | 90° |
| β | 96.001 ± 0.002° |
| γ | 90° |
| Cell volume | 3787.49 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0629 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.137 |
| Weighted residual factors for all reflections included in the refinement | 0.1477 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
2238504.cif 2238504.hkl |
| 181307 | 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 2/23/85. |
2238504.cif 2238504.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. |
2238504.cif 2238504.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238504.cif 2238504.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238504.cif 2238504.hkl |
| 88640 | 2013-10-02 | cif/ Adding structures of 2238504 via cif-deposit CGI script. |
2238504.cif |
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Users of the data should acknowledge the original authors of the
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