Information card for entry 1506616

Structure parameters

• Formula: C20 H21 N O5 S
• Calculated formula: C20 H21 N O5 S
• SMILES: S(=O)(=O)(NC1c2ccccc2OC(=C1C(=O)OCC)C)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: 11.8337 ± 0.0013 Å
• b: 17.2263 ± 0.0018 Å
• c: 9.9628 ± 0.001 Å
• α: 90°
• β: 106.88 ± 0.002°
• γ: 90°
• Cell volume: 1943.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1008
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1617
• Weighted residual factors for all reflections included in the refinement: 0.1801
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No