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Information card for entry 4028611
Preview
Coordinates | 4028611.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C25 H31 N O5 |
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Calculated formula | C25 H31 N O5 |
SMILES | O[C@H](C(=O)[O-])c1ccccc1.O[C@@H]([C@@H]([NH3+])c1ccccc1)c1ccccc1.OC(C)C |
Title of publication | Solvent-Induced Reversed Stereoselectivity in Reciprocal Resolutions of Mandelic Acid and erythro-2-Amino-1,2-diphenylethanol |
Authors of publication | Hiroaki Shitara; Toshiki Shintani; Koichi Kodama; Takuji Hirose |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 9309 - 9316 |
a | 5.94 ± 0.003 Å |
b | 16.522 ± 0.008 Å |
c | 23.753 ± 0.012 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2331 ± 2 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 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 | 0.0973 |
Residual factor for significantly intense reflections | 0.0722 |
Weighted residual factors for significantly intense reflections | 0.1795 |
Weighted residual factors for all reflections included in the refinement | 0.198 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
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/4028611.html
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Users of the data should acknowledge the original authors of the
structural data.