Information card for entry 7127018

Structure parameters

• Formula: C36 H29 Br N4 O4 S
• Calculated formula: C36 H29 Br N4 O4 S
• SMILES: Brc1cc2[C@]3(C(SC)=N[C@]4([C@@H]3C(=O)OCC)C(=NN(c3ccccc3)C4=O)c3ccccc3)C(=O)N(c2cc1)Cc1ccccc1
• Title of publication: Enantioselective construction of dispirotriheterocycles featuring a 4-aminopyrazolone motif through a cascade Michael/cyclization process.
• Authors of publication: Wei, Shiqiang; Bao, Xiaoze; Wang, Wenyao; Nawaz, Shah; Dai, Qimin; Qu, Jingping; Wang, Baomin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 73
• Pages of publication: 10690 - 10693
• a: 10.4627 ± 0.0013 Å
• b: 10.6763 ± 0.0014 Å
• c: 29.015 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3241.1 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0425
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 0.829
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No