Information card for entry 1555622

Structure parameters

• Formula: C19 H15 N O S
• Calculated formula: C19 H15 N O S
• SMILES: S1c2nc3c(cc2C=C[C@H]1c1ccccc1)cc(OC)cc3
• Title of publication: Asymmetric Catalytic Synthesis of Thiochromenes via an Acyl Transfer-Initiated Cascade.
• Authors of publication: Ahlemeyer, Nicholas A.; Birman, Vladimir B.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 14
• Pages of publication: 3454 - 3457
• a: 5.5711 ± 0.0002 Å
• b: 6.5999 ± 0.0002 Å
• c: 40.0657 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1473.16 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0335
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No