Information card for entry 1506617

Structure parameters

• Formula: C20 H21 N O5 S
• Calculated formula: C20 H21 N O5 S
• SMILES: S(=O)(=O)(N1CC=C(C1c1ccccc1O)C(=O)OCC)c1ccc(cc1)C
• Title of publication: DABCO-catalyzed reaction of allenic esters and ketones with salicyl N-tosylimines: synthesis of highly functionalized chromenes.
• Authors of publication: Shi, Yong-Ling; Shi, Min
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 14
• Pages of publication: 3057 - 3060
• a: 15.9518 ± 0.0012 Å
• b: 12.6973 ± 0.0009 Å
• c: 19.0989 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3868.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No