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Information card for entry 7223975
Preview
Coordinates | 7223975.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Dilteazem acetylsalicylate hydrate |
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Formula | C31 H36 N2 O9 S |
Calculated formula | C31 H36 N2 O9 S |
SMILES | S1[C@H]([C@@H](OC(=O)C)C(=O)N(c2ccccc12)CC[NH+](C)C)c1ccc(OC)cc1.[O-]C(=O)c1ccccc1OC(=O)C.O |
Title of publication | Crystal structures and physicochemical properties of diltiazem base and its acetylsalicylate, nicotinate andl-malate salts |
Authors of publication | Stepanovs, D.; Jure, M.; Gosteva, M.; Popelis, J.; Kiselovs, G.; Mishnev, A. |
Journal of publication | CrystEngComm |
Year of publication | 2016 |
Journal volume | 18 |
Journal issue | 7 |
Pages of publication | 1235 |
a | 9.9411 ± 0.0004 Å |
b | 10.7606 ± 0.0003 Å |
c | 28.5926 ± 0.0011 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3058.61 ± 0.19 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.2268 |
Residual factor for significantly intense reflections | 0.0984 |
Weighted residual factors for significantly intense reflections | 0.1185 |
Weighted residual factors for all reflections included in the refinement | 0.1501 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7223975.html
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