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Information card for entry 4500646
Preview
Coordinates | 4500646.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C19 H25 N O3 |
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Calculated formula | C19 H25 N O3 |
SMILES | O[C@H](c1ccccc1)[C@@H]([NH+](C)C)C.O=C([O-])c1ccc(cc1)C |
Title of publication | Density and Stability Differences Between Enantiopure and Racemic Salts: Construction and Structural Analysis of a Systematic Series of Crystalline Salt Forms of Methylephedrine |
Authors of publication | Kennedy, Alan R.; Morrison, Catriona A.; Briggs, Naomi E. B.; Arbuckle, William |
Journal of publication | Crystal Growth & Design |
Year of publication | 2011 |
Journal volume | 11 |
Journal issue | 5 |
Pages of publication | 1821 |
a | 6.0437 ± 0.0002 Å |
b | 14.1258 ± 0.0003 Å |
c | 9.9363 ± 0.0003 Å |
α | 90° |
β | 98.017 ± 0.003° |
γ | 90° |
Cell volume | 839.99 ± 0.04 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.043 |
Residual factor for significantly intense reflections | 0.034 |
Weighted residual factors for significantly intense reflections | 0.0663 |
Weighted residual factors for all reflections included in the refinement | 0.0682 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.949 |
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/4500646.html
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