Information card for entry 1555111

Structure parameters

• Formula: C27 H21 N O3 S
• Calculated formula: C27 H21 N O3 S
• SMILES: s1c2[C@H](CC(=C\C(=O)OCc3ccccc3)/Oc2nc1c1ccccc1)c1ccccc1
• Title of publication: A formal [4 + 2] cycloaddition of sulfur-containing alkylidene heterocycles with allenic compounds
• Authors of publication: Dočekal, Vojtěch; Formánek, Bedřich; Císařová, Ivana; Veselý, Jan
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 18
• Pages of publication: 3259
• a: 5.7472 ± 0.0002 Å
• b: 16.912 ± 0.0006 Å
• c: 22.0104 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2139.34 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0265
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No