Information card for entry 7158537

Structure parameters

• Formula: C20 H19 N O S
• Calculated formula: C20 H19 N O S
• Title of publication: Regio- and stereoselective synthesis of functionalized and fused heterocycles from Morita-Baylis-Hillman adducts of dicyclopentadienone
• Authors of publication: Suresh, Alati; Lal, Sohan; Namboothiri, Irishi N.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 11.448 ± 0.0005 Å
• b: 15.4161 ± 0.0005 Å
• c: 17.7415 ± 0.0007 Å
• α: 90°
• β: 101.362 ± 0.004°
• γ: 90°
• Cell volume: 3069.7 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No