Information card for entry 1547564

Structure parameters

• Formula: C39 H34 N4 O2
• Calculated formula: C39 H34 N4 O2
• SMILES: O=C(OCC)[C@]1(N(N=C([C@]21N(N=C(C2)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)Cc1ccccc1.O=C(OCC)[C@@]1(N(N=C([C@@]21N(N=C(C2)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)Cc1ccccc1
• Title of publication: Synthesis of Spirobidihydropyrazole through Double 1,3-Dipolar Cycloaddition of Nitrilimines with Allenoates.
• Authors of publication: Liu, Honglei; Jia, Hao; Wang, Bo; Xiao, Yumei; Guo, Hongchao
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 18
• Pages of publication: 4714 - 4717
• a: 9.704 ± 0.003 Å
• b: 18.77 ± 0.005 Å
• c: 17 ± 0.004 Å
• α: 90°
• β: 102.647 ± 0.005°
• γ: 90°
• Cell volume: 3021.3 ± 1.4 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.103
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.208
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No