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Information card for entry 2014379
Preview
Coordinates | 2014379.cif |
---|---|
Structure factors | 2014379.hkl |
Original IUCr paper | HTML |
Chemical name | Methyl 4-{cis-2-[3-fluoro-5-(4-methoxy-3,4,5,6-tetrahydro-2H-pyran- 4-yl)phenoxymethyl]-6-hydroxy-3-phenylmorpholino}benzenesulfinate |
---|---|
Formula | C30 H34 F N O7 S |
Calculated formula | C30 H34 F N O7 S |
SMILES | N1([C@H]([C@H](O[C@H](C1)O)COc1cc(cc(c1)C1(CCOCC1)OC)F)c1ccccc1)c1ccc(cc1)S(=O)(=O)C.N1([C@@H]([C@@H](O[C@@H](C1)O)COc1cc(cc(c1)C1(CCOCC1)OC)F)c1ccccc1)c1ccc(cc1)S(=O)(=O)C |
Title of publication | (2<i>RS</i>,5<i>SR</i>,6<i>SR</i>)-Methyl 4-{<i>cis</i>-2-[3-fluoro-5-(4-methoxy-3,4,5,6-tetrahydro-2<i>H</i>-pyran-4-yl)phenoxymethyl]-6-hydroxy-3-phenylmorpholino}benzenesulfinate |
Authors of publication | Charlier, Caroline; Delayen, Aurelie; Norberg, Bernadette; Hénichart, Jean-Pierre; Wouters, Johan |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2006 |
Journal volume | 62 |
Journal issue | 2 |
Pages of publication | o92 - o94 |
a | 7.151 ± 0.003 Å |
b | 21.43 ± 0.004 Å |
c | 18.274 ± 0.003 Å |
α | 90° |
β | 95.479 ± 0.01° |
γ | 90° |
Cell volume | 2787.6 ± 1.4 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0901 |
Residual factor for significantly intense reflections | 0.0605 |
Weighted residual factors for significantly intense reflections | 0.1591 |
Weighted residual factors for all reflections included in the refinement | 0.1763 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2014379.html
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