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Information card for entry 2021019
Preview
| Coordinates | 2021019.cif |
|---|---|
| Structure factors | 2021019.hkl |
| Original IUCr paper | HTML |
| Chemical name | (4<i>R</i>,4a<i>S</i>,7a<i>R</i>,12b<i>S</i>)-3-Cyclopropylmethyl-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1<i>H</i>-4,12-methanobenzofuro[3,2-<i>e</i>]isoquinolin-7-one diethyl ether hemisolvate |
|---|---|
| Formula | C44 H56 N2 O9 |
| Calculated formula | C44 H56 N2 O9 |
| Title of publication | New solvates of the drug naltrexone: protonation, conformation and interplay of synthons |
| Authors of publication | Gonçalves, Karolina de Oliveira; Ribeiro, Leandro; de Oliveira, Cecilia Maria Alves; Carvalho, Jesiel Freitas; Martins, Felipe T. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 3 |
| a | 12.5992 ± 0.0002 Å |
| b | 13.1093 ± 0.0003 Å |
| c | 26.6586 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4403.11 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0931 |
| Residual factor for significantly intense reflections | 0.0648 |
| Weighted residual factors for all reflections included in the refinement | 0.1927 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206452 (current) | 2018-02-15 | cif/ hkl/ Adding structures of 2021018, 2021019 via cif-deposit CGI script. |
2021019.cif 2021019.hkl |
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Users of the data should acknowledge the original authors of the
structural data.