Information card for entry 7245973

Structure parameters

• Formula: C22 H13 N O2 S
• Calculated formula: C22 H13 N O2 S
• Title of publication: Photo-induced spirocyclization of biaryl ynones with ammonium thiocyanate: access to thiocyanate-featured spiro[5,5]trienones
• Authors of publication: Chen, Shiliu; Yan, Qinqin; Fan, Jie; Guo, Changyou; Li, Lijun; Liu, Zhong-Quan; Li, Zejiang
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 1
• Pages of publication: 153 - 160
• a: 11.7823 ± 0.0009 Å
• b: 17.2564 ± 0.0012 Å
• c: 8.5563 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1739.7 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No