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Information card for entry 7131373
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 7131373.cif |
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Original paper (by DOI) | HTML |
Formula | C41 H37 F N6 O7 |
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Calculated formula | C41 H37 F N6 O7 |
SMILES | O=C([O-])c1ccccc1O.O=c1[nH]c(c(cc1C#N)c1ccncc1)C.O=C1N(C(=O)Nc2c1cccc2)CC[NH+]1CCC(CC1)C(=O)c1ccc(F)cc1 |
Title of publication | Binary to ternary drug-drug molecular adducts of the antihypertensive drug ketanserin (KTS) with advanced physicochemical properties. |
Authors of publication | Rout, Smruti Rekha; Kenguva, Gowtham; Giri, Lopamudra; Kar, Ananya; Dandela, Rambabu |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2023 |
Journal volume | 59 |
Journal issue | 31 |
Pages of publication | 4640 - 4643 |
a | 6.905 ± 0.002 Å |
b | 12.968 ± 0.005 Å |
c | 39.979 ± 0.001 Å |
α | 90° |
β | 90.23 ± 0.01° |
γ | 90° |
Cell volume | 3579.9 ± 1.7 Å3 |
Cell temperature | 284 ± 2 K |
Ambient diffraction temperature | 284 ± 2 K |
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 | 0.0706 |
Residual factor for significantly intense reflections | 0.0512 |
Weighted residual factors for significantly intense reflections | 0.1543 |
Weighted residual factors for all reflections included in the refinement | 0.1712 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/7131373.html
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