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Information card for entry 7227158
Preview
Coordinates | 7227158.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C26 H43 Cl2 N5 O10 |
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Calculated formula | C26 H43 Cl2 N5 O10 |
SMILES | Clc1c(Nc2c(C#N)cnc3c2cc(OC)c(c3)OCCCN2CCN(C)CC2)cc(OC)c(c1)Cl.O.O.O.O.O.O.O |
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 | 9.1549 ± 0.001 Å |
b | 13.0427 ± 0.001 Å |
c | 15.0857 ± 0.001 Å |
α | 69.094 ± 0.01° |
β | 88.905 ± 0.01° |
γ | 77.835 ± 0.01° |
Cell volume | 1641.8 ± 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 | 0.0604 |
Residual factor for significantly intense reflections | 0.0492 |
Weighted residual factors for all reflections | 0.1367 |
Weighted residual factors for significantly intense reflections | 0.1267 |
Weighted residual factors for all reflections included in the refinement | 0.1367 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.9762 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7227158.html
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Users of the data should acknowledge the original authors of the
structural data.