Information card for entry 7159737

Structure parameters

• Formula: C22 H20 N2 O4 S
• Calculated formula: C22 H20 N2 O4 S
• SMILES: S(=O)(=O)(Nc1ccc2OC3(Nc4ccccc4OC3)c3ccccc3c2c1)CC
• Title of publication: Synthesis of spiropyrans <i>via</i> Ru(II)-catalyzed coupling of 3-aryl-2<i>H</i>-benzo[<i>b</i>][1,4]oxazines with benzoquinones.
• Authors of publication: Wen, Mengke; Zhang, Mengying; Gu, Fan; Geng, Yuehua; Liu, Xiangyang; Wu, Qingnan; Yang, Xifa
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 5
• Pages of publication: 998 - 1009
• a: 9.6568 ± 0.0006 Å
• b: 10.209 ± 0.0006 Å
• c: 13.0889 ± 0.0011 Å
• α: 87.571 ± 0.006°
• β: 71.911 ± 0.007°
• γ: 80.248 ± 0.005°
• Cell volume: 1208.81 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1734
• Weighted residual factors for all reflections included in the refinement: 0.192
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No