Information card for entry 7159941

Structure parameters

• Formula: C25 H24 Br N3 O4
• Calculated formula: C25 H24 Br N3 O4
• SMILES: Brc1ccc(n2nc(c(c2N)c2c(O)c3c(c(O)c2C(=O)OC)cccc3)C(C)(C)C)cc1
• Title of publication: Asymmetric synthesis of atropisomeric arylpyrazoles <i>via</i> direct arylation of 5-aminopyrazoles with naphthoquinones.
• Authors of publication: Liu, Jiamin; Wei, Xingfu; Wang, Yue; Qu, Jingping; Wang, Baomin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 21
• Pages of publication: 4254 - 4263
• a: 8.5837 ± 0.0008 Å
• b: 16.3187 ± 0.0015 Å
• c: 19.3809 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2714.8 ± 0.4 ų
• Cell temperature: 299 K
• Ambient diffraction temperature: 299 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: 0.0944
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No