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Information card for entry 2020511
Preview
| Coordinates | 2020511.cif |
|---|---|
| Structure factors | 2020511.hkl |
| Original paper (by DOI) | HTML |
| Formula | C27 H33 N3 O9 |
|---|---|
| Calculated formula | C27 H33 N3 O9 |
| SMILES | O.O(c1c(OCCOC)cc2ncnc(Nc3cccc(c3)C#C)c2c1)CCOC.O=C(O)CCCC(=O)O |
| Title of publication | New multi-component solid forms of anti-cancer drug Erlotinib: role of auxiliary interactions in determining a preferred conformation |
| Authors of publication | Sanphui, Palash; Rajput, Lalit; Gopi, Shanmukha Prasad; Desiraju, Gautam R. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 3 |
| Pages of publication | 291 - 300 |
| a | 7.916 ± 0.01 Å |
| b | 14.012 ± 0.015 Å |
| c | 14.349 ± 0.014 Å |
| α | 61.73 ± 0.03° |
| β | 79.64 ± 0.06° |
| γ | 86.58 ± 0.06° |
| Cell volume | 1378 ± 3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1029 |
| Residual factor for significantly intense reflections | 0.0671 |
| Weighted residual factors for significantly intense reflections | 0.1586 |
| Weighted residual factors for all reflections included in the refinement | 0.1967 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.129 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183629 (current) | 2016-06-17 | cif/ Updating files of 2020509, 2020510, 2020511, 2020512, 2020513 Original log message: Adding full bibliography for 2020509--2020513.cif. |
2020511.cif 2020511.hkl |
| 182940 | 2016-05-14 | cif/ hkl/ Adding structures of 2020509, 2020510, 2020511, 2020512, 2020513 via cif-deposit CGI script. |
2020511.cif 2020511.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.