Information card for entry 1508887

Structure parameters

• Formula: C21 H20 O5 S
• Calculated formula: C21 H20 O5 S
• SMILES: S(=O)(=O)(CC1OC2=C(c3c1ccc(OC)c3)C(=O)CCC2)c1ccccc1
• Title of publication: Synthesis of Benzopyrans by Pd(II)- or Ru(II)-Catalyzed C-H Alkenylation of 2-Aryl-3-hydroxy-2-cyclohexenones.
• Authors of publication: Reddy Chidipudi, Suresh; Wieczysty, Martin D.; Khan, Imtiaz; Lam, Hon Wai
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 570 - 573
• a: 8.1107 ± 0.0002 Å
• b: 11.3209 ± 0.0003 Å
• c: 11.3866 ± 0.0003 Å
• α: 108.914 ± 0.002°
• β: 101.259 ± 0.002°
• γ: 104.447 ± 0.002°
• Cell volume: 913.25 ± 0.05 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No