Information card for entry 2014379

Structure parameters

• 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 ų
• 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