Information card for entry 7161062

Structure parameters

• Formula: C39 H36 Br N3 O5
• Calculated formula: C39 H36 Br N3 O5
• Title of publication: Organocatalytic regio-and stereoselective synthesis of chiral tetrasubstituted α-amino allenoates by γ-additions of β,γ-alkynylα-imino esters with pyrazolones
• Authors of publication: Zhou, Zhenghua; Xu, Yongqiang; Li, Wenkai; Qu, Jingping; Zhou, Yuhan; Wang, Baomin
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2025
• a: 9.3276 ± 0.0012 Å
• b: 12.7751 ± 0.0017 Å
• c: 29.524 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3518.1 ± 0.8 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0554
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No