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Information card for entry 7212892
Preview
Coordinates | 7212892.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | ((R)-1-phenylethylammonium).((2S)-[2-(4-isobutylphenyl)propanoate]) |
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Formula | C21 H29 N O2 |
Calculated formula | C21 H29 N O2 |
SMILES | c1(ccccc1)[C@@H](C)[NH3+].c1(ccc(cc1)CC(C)C)[C@H](C)C(=O)[O-] |
Title of publication | Incorporating active pharmaceutical ingredients into a molecular salt using a chiral counterion |
Authors of publication | Lemmerer, Andreas; Bourne, Susan A.; Caira, Mino R.; Cotton, Jonathan; Hendricks, Umraan; Peinke, Laura C.; Trollope, Lee |
Journal of publication | CrystEngComm |
Year of publication | 2010 |
Journal volume | 12 |
Journal issue | 11 |
Pages of publication | 3634 |
a | 6.8664 ± 0.0005 Å |
b | 12.4548 ± 0.0012 Å |
c | 23.4659 ± 0.001 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2006.8 ± 0.3 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0685 |
Residual factor for significantly intense reflections | 0.0519 |
Weighted residual factors for significantly intense reflections | 0.1332 |
Weighted residual factors for all reflections included in the refinement | 0.1461 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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