Information card for entry 7060298

Structure parameters

• Formula: C27 H16 Cl N3 O3
• Calculated formula: C27 H16 Cl N3 O3
• SMILES: Clc1c2N(Cc3ccccc3)C(=O)C3(C(=C(OC4=C3C(=O)c3c4cccc3)N)C#N)c2ccc1
• Title of publication: Synthesis of optically active 2-amino-1′-benzyl-2′,5-dioxo-5H-spiro[indeno[1,2-b]pyran-4,3′-indoline]-3-carbonitriles catalyzed by a bifunctional squaramide derived from quinine
• Authors of publication: Wang, Yuanyuan; Wei, Zhonglin; Cao, Jungang; Liang, Dapeng; Lin, Yingjie; Duan, Haifeng
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 5
• Pages of publication: 2609 - 2613
• a: 8.5954 ± 0.0005 Å
• b: 14.4663 ± 0.0008 Å
• c: 18.048 ± 0.001 Å
• α: 90°
• β: 102.46 ± 0.002°
• γ: 90°
• Cell volume: 2191.3 ± 0.2 ų
• Cell temperature: 190.15 K
• Ambient diffraction temperature: 190.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No