Information card for entry 7159736

Structure parameters

• Formula: C21 H17 N O4
• Calculated formula: C21 H17 N O4
• 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: 6.8063 ± 0.0009 Å
• b: 14.985 ± 0.002 Å
• c: 17.161 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1750.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1655
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.1604
• Weighted residual factors for all reflections included in the refinement: 0.2049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No