Information card for entry 7156922

Structure parameters

• Formula: C29 H33 N O5 S
• Calculated formula: C29 H33 N O5 S
• Title of publication: Organocatalytic [4 + 2] cyclizations of para-quinone methide derivatives with isocyanates.
• Authors of publication: Cheng, Yu-Chun; Wang, Cong-Shuai; Li, Tian-Zhen; Gao, Feng; Jiao, Yinchun; Shi, Feng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 27
• Pages of publication: 6662 - 6670
• a: 10.9129 ± 0.0011 Å
• b: 13.7709 ± 0.0013 Å
• c: 18.7714 ± 0.0018 Å
• α: 90°
• β: 102.244 ± 0.001°
• γ: 90°
• Cell volume: 2756.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1737
• Weighted residual factors for all reflections included in the refinement: 0.1973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No