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Information card for entry 4500633
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Coordinates | 4500633.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C11 H18 Br N O |
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Calculated formula | C11 H18 Br N O |
SMILES | [Br-].O[C@H](c1ccccc1)[C@@H]([NH+](C)C)C.[Br-].O[C@@H](c1ccccc1)[C@H]([NH+](C)C)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 | 5.73759 ± 0.00016 Å |
b | 30.5983 ± 0.0011 Å |
c | 6.9823 ± 0.0002 Å |
α | 90° |
β | 106.92 ± 0.003° |
γ | 90° |
Cell volume | 1172.75 ± 0.07 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0563 |
Residual factor for significantly intense reflections | 0.0484 |
Weighted residual factors for significantly intense reflections | 0.0864 |
Weighted residual factors for all reflections included in the refinement | 0.0876 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.396 |
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/4500633.html
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structural data.