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Information card for entry 4108198
Preview
Coordinates | 4108198.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15 H25 Cl N2 O2 |
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Calculated formula | C15 H25 Cl N2 O2 |
SMILES | C[NH+](C)CCOC(=O)c1ccc(NCCCC)cc1.[Cl-] |
Title of publication | Application of Solid-State 35Cl NMR to the Structural Characterization of Hydrochloride Pharmaceuticals and their Polymorphs |
Authors of publication | Hiyam Hamaed; Jenna M. Pawlowski; Benjamin F.T. Cooper; Riqiang Fu; S. Holger Eichhorn; Robert W. Schurko |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2008 |
Journal volume | 130 |
Pages of publication | 11056 - 11065 |
a | 7.3436 ± 0.001 Å |
b | 8.5082 ± 0.0012 Å |
c | 13.634 ± 0.0019 Å |
α | 105.542 ± 0.001° |
β | 91.863 ± 0.001° |
γ | 99.581 ± 0.001° |
Cell volume | 806.6 ± 0.19 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
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 | 0.0677 |
Residual factor for significantly intense reflections | 0.0599 |
Weighted residual factors for significantly intense reflections | 0.1399 |
Weighted residual factors for all reflections included in the refinement | 0.1462 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.239 |
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/4108198.html
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Users of the data should acknowledge the original authors of the
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