Information card for entry 1553760

Structure parameters

• Formula: C20 H17 Br Cl3 N3 O3
• Calculated formula: C20 H17 Br Cl3 N3 O3
• SMILES: Brc1cc2c(cc1)N(C(=O)C2(CC#N)NC(=O)c1ccccc1OC)C.C(Cl)(Cl)Cl
• Title of publication: Synthesis of spiropyrazoline oxindoles by a formal [4 + 1] annulation reaction between 3-bromooxindoles and in situ-derived 1,2-diaza-1,3-dienes
• Authors of publication: Chen, Dong-Zhen; Xiao, Wen-Jing; Chen, Jia-Rong
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 7
• Pages of publication: 1289
• a: 6.299 ± 0.008 Å
• b: 11.774 ± 0.015 Å
• c: 14.904 ± 0.019 Å
• α: 99.608 ± 0.016°
• β: 94.163 ± 0.015°
• γ: 96.363 ± 0.016°
• Cell volume: 1078 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2
• Residual factor for significantly intense reflections: 0.1125
• Weighted residual factors for significantly intense reflections: 0.2823
• Weighted residual factors for all reflections included in the refinement: 0.3492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No