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Information card for entry 2020512
Preview
| Coordinates | 2020512.cif |
|---|---|
| Structure factors | 2020512.hkl |
| Original paper (by DOI) | HTML |
| Formula | C26 H31 N3 O9 |
|---|---|
| Calculated formula | C26 H31 N3 O9 |
| SMILES | O(c1c(OCCOC)cc2c(ncnc2Nc2cccc(c2)C#C)c1)CCOC.O=C(O)CCC(=O)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 | 13.4269 ± 0.0016 Å |
| b | 24.169 ± 0.003 Å |
| c | 8.0606 ± 0.0008 Å |
| α | 90° |
| β | 92.41 ± 0.005° |
| γ | 90° |
| Cell volume | 2613.5 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.092 |
| Residual factor for significantly intense reflections | 0.0649 |
| Weighted residual factors for significantly intense reflections | 0.1628 |
| Weighted residual factors for all reflections included in the refinement | 0.2068 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.967 |
| 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. |
2020512.cif 2020512.hkl |
| 182940 | 2016-05-14 | cif/ hkl/ Adding structures of 2020509, 2020510, 2020511, 2020512, 2020513 via cif-deposit CGI script. |
2020512.cif 2020512.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.