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Information card for entry 7227163
Preview
| Coordinates | 7227163.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H41 Cl2 N5 O7 |
|---|---|
| Calculated formula | C30 H41 Cl2 N5 O7 |
| SMILES | Clc1c(OC)cc(Nc2c(C#N)cnc3c2cc(OC)c(c3)OCCCN2CCN(C)CC2)c(c1)Cl.O.O.O1CCOCC1 |
| 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 | 10.294 ± 0.001 Å |
| b | 11.1936 ± 0.001 Å |
| c | 14.8961 ± 0.001 Å |
| α | 107.974 ± 0.01° |
| β | 98.064 ± 0.01° |
| γ | 90.706 ± 0.01° |
| Cell volume | 1613.7 ± 0.3 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Ambient diffracton pressure | 100 kPa |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0447 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for all reflections | 0.1126 |
| Weighted residual factors for significantly intense reflections | 0.1102 |
| Weighted residual factors for all reflections included in the refinement | 0.1126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9439 |
| Diffraction radiation wavelength | 1.5418 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. |
7227163.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. |
7227163.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. |
7227163.cif |
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Users of the data should acknowledge the original authors of the
structural data.