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Information card for entry 2240038
Preview
| Coordinates | 2240038.cif |
|---|---|
| Structure factors | 2240038.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4'-(6,7-Dimethoxy-3,4-dihydro-1<i>H</i>-isoquinolin-2-yl-\ methyl)-biphenyl-4-ol methanol disolvate |
|---|---|
| Formula | C26 H33 N O5 |
| Calculated formula | C26 H33 N O5 |
| SMILES | O(c1cc2CN(Cc3ccc(c4ccc(O)cc4)cc3)CCc2cc1OC)C.OC.OC |
| Title of publication | Crystallographic study of PET radiotracers in clinical evaluation for early diagnosis of Alzheimers |
| Authors of publication | Altomare, Angela; Capparelli, Elena; Carrieri, Antonio; Colabufo, Nicola A.; Moliterni, Anna; Rizzi, Rosanna; Siliqi, Dritan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | o1149 - o1150 |
| a | 8.894 ± 0.002 Å |
| b | 13.7187 ± 0.0016 Å |
| c | 10.68 ± 0.002 Å |
| α | 90° |
| β | 111.575 ± 0.017° |
| γ | 90° |
| Cell volume | 1211.8 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1666 |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for significantly intense reflections | 0.0899 |
| Weighted residual factors for all reflections included in the refinement | 0.1147 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.964 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240038.cif 2240038.hkl |
| 181900 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240038.cif 2240038.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240038.cif 2240038.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240038.cif 2240038.hkl |
| 124564 | 2014-10-05 | cif/ hkl/ Adding structures of 2240038 via cif-deposit CGI script. |
2240038.cif 2240038.hkl |
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Users of the data should acknowledge the original authors of the
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