Information card for entry 7157124

Structure parameters

• Formula: C28 H21 Cl N4 O
• Calculated formula: C28 H21 Cl N4 O
• Title of publication: Enantio- and diastereoselective synthesis of spiropyrazolones via an organocatalytic [1 + 2 + 3] multicomponent reaction.
• Authors of publication: Ji, Yan-Ling; Li, He-Ping; Ai, Yue-Yan; Li, Guo; He, Xiang-Hong; Huang, Wei; Huang, Rui-Zhen; Han, Bo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 41
• Pages of publication: 9217 - 9225
• a: 7.6734 ± 0.0005 Å
• b: 11.9044 ± 0.0008 Å
• c: 27.0141 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2467.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1326
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.1863
• Weighted residual factors for all reflections included in the refinement: 0.2507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No