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Information card for entry 2236245
Preview
| Coordinates | 2236245.cif |
|---|---|
| Structure factors | 2236245.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-(1,3-Dioxo-2,3-dihydro-1<i>H</i>-isoindol-2-yl)-4,4''-difluoro- 5'-hydroxy-1,1':3',1''-terphenyl-4'-carboxamide |
|---|---|
| Formula | C27 H16 F2 N2 O4 |
| Calculated formula | C27 H16 F2 N2 O4 |
| SMILES | Fc1ccc(cc1)c1cc(cc(c1C(=O)NN1C(=O)c2c(C1=O)cccc2)O)c1ccc(cc1)F |
| Title of publication | <i>N</i>-(1,3-Dioxo-2,3-dihydro-1<i>H</i>-isoindol-2-yl)-4,4''-difluoro-5'-hydroxy-1,1':3',1''-terphenyl-4'-carboxamide |
| Authors of publication | Fun, Hoong-Kun; Chia, Tze Shyang; Samshuddin, S.; Narayana, B.; Sarojini, B. K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o2619 - o2620 |
| a | 24.8732 ± 0.001 Å |
| b | 8.9875 ± 0.0004 Å |
| c | 21.3722 ± 0.0009 Å |
| α | 90° |
| β | 114.921 ± 0.001° |
| γ | 90° |
| Cell volume | 4332.9 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 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 | 0.0775 |
| Residual factor for significantly intense reflections | 0.0562 |
| Weighted residual factors for significantly intense reflections | 0.154 |
| Weighted residual factors for all reflections included in the refinement | 0.1678 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2236245.cif 2236245.hkl |
| 181284 | 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 2/23/62. |
2236245.cif 2236245.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. |
2236245.cif 2236245.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236245.cif 2236245.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. | 2236245.cif 2236245.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236245.cif 2236245.hkl |
| 69814 | 2012-12-21 | cif/ Adding structures of 2236245 via cif-deposit CGI script. |
2236245.cif |
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Users of the data should acknowledge the original authors of the
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