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Information card for entry 4115236
Preview
Coordinates | 4115236.cif |
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Original paper (by DOI) | HTML |
Formula | C23 H34 N2 O7 S |
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Calculated formula | C23 H33 N2 O7 S |
SMILES | S(=O)(=O)([O-])c1ccccc1.O(CC)CC(O)COc1ccc(NC(=O)CC[N+](C)(C)C)cc1 |
Title of publication | Mechanism of Preferential Enrichment, an Unusual Enantiomeric Resolution Phenomenon Caused by Polymorphic Transition during Crystallization of Mixed Crystals Composed of Two Enantiomers |
Authors of publication | Rui Tamura; Daisuke Fujimoto; Zsolt Lepp; Kentaro Misaki; Hideyuki Miura; Hiroki Takahashi; Takanori Ushio; Tadashi Nakai; Ken Hirotsu |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2002 |
Journal volume | 124 |
Pages of publication | 13139 - 13153 |
a | 9.4967 ± 0.0013 Å |
b | 14.947 ± 0.003 Å |
c | 9.0688 ± 0.0013 Å |
α | 99.301 ± 0.007° |
β | 102.637 ± 0.01° |
γ | 89.263 ± 0.009° |
Cell volume | 1239.3 ± 0.4 Å3 |
Cell temperature | 296.1 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 significantly intense reflections | 0.091 |
Weighted residual factors for all reflections included in the refinement | 0.157 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.462 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4115236.cif |
120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115236.cif |
68689 | 2012-11-20 | cif/ Adding structures of 4115236 via cif-deposit CGI script. |
4115236.cif |
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Users of the data should acknowledge the original authors of the
structural data.