Information card for entry 7158536

Structure parameters

• Formula: C25 H23 Cl3 N2 O
• Calculated formula: C25 H23 Cl3 N2 O
• 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: 9.8183 ± 0.0014 Å
• b: 17.594 ± 0.003 Å
• c: 25.274 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4365.9 ± 1.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1671
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No