Information card for entry 1569589

Structure parameters

• Formula: C19 H20 N3 O
• Calculated formula: C19 H20 N3 O
• SMILES: O(c1c(c2nn3c(NCC[C@@H]3c3ccccc3)c2)cccc1)C
• Title of publication: Highly enantioselective Rh-catalyzed asymmetric reductive dearomatization of multi-nitrogen polycyclic pyrazolo[1,5-<i>a</i>]pyrimidines.
• Authors of publication: Xie, Chaochao; Xiao, Guiying; Guo, Qianling; Wu, Xiaoxue; Zi, Guofu; Ding, Wanjian; Hou, Guohua
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 34
• Pages of publication: 9048 - 9054
• a: 6.3426 ± 0.0001 Å
• b: 12.1336 ± 0.0002 Å
• c: 20.3228 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1564.01 ± 0.04 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0351
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No