Information card for entry 2201480

Structure parameters

• Formula: C22 H26 N2 O7 S
• Calculated formula: C22 H26 N2 O7 S
• SMILES: S1C(=C([C@@H](N(C)C)[C@@H](C1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)C(=O)OC)C(=O)OC
• Title of publication: A chiral 3,4-dihydro-2<i>H</i>-thiopyran compound
• Authors of publication: Evain, Michel; Collet, Sylvain; Guingant, Andre
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 10
• Pages of publication: o1123 - o1124
• a: 6.1205 ± 0.0001 Å
• b: 16.1195 ± 0.0004 Å
• c: 22.9272 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2261.98 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0668
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.23
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes