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Information card for entry 7227164
Preview
| Coordinates | 7227164.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H33 Cl2 N5 O4 |
|---|---|
| Calculated formula | C27 H33 Cl2 N5 O4 |
| SMILES | Clc1cc(Cl)c(Nc2c3c(ncc2C#N)cc(OCCCN2CCN(CC2)C)c(c3)OC)cc1OC.OC |
| Title of publication | Rationalization of the formation and stability of bosutinib solvated forms |
| Authors of publication | Tieger, Eszter; Kiss, Violetta; Pokol, György; Finta, Zoltán; Rohlíček, Jan; Skořepová, Eliška; Dušek, Michal |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 48 |
| Pages of publication | 9260 |
| a | 15.0423 ± 0.001 Å |
| b | 11.6835 ± 0.001 Å |
| c | 31.4491 ± 0.001 Å |
| α | 90° |
| β | 92.372 ± 0.01° |
| γ | 90° |
| Cell volume | 5522.3 ± 0.6 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Ambient diffracton pressure | 100 kPa |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.102 |
| Residual factor for significantly intense reflections | 0.0556 |
| Weighted residual factors for all reflections | 0.151 |
| Weighted residual factors for significantly intense reflections | 0.1209 |
| Weighted residual factors for all reflections included in the refinement | 0.1507 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.92 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7227164.cif |
| 190076 | 2017-01-09 | cif/ Updating files of 7227156, 7227157, 7227158, 7227159, 7227160, 7227161, 7227162, 7227163, 7227164, 7227165, 7227166 Original log message: Adding full bibliography for 7227156--7227166.cif. |
7227164.cif |
| 188639 | 2016-11-23 | cif/ Adding structures of 7227156, 7227157, 7227158, 7227159, 7227160, 7227161, 7227162, 7227163, 7227164, 7227165, 7227166 via cif-deposit CGI script. |
7227164.cif |
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Users of the data should acknowledge the original authors of the
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