Information card for entry 7240782

Structure parameters

• Formula: C27 H23 N3 O3
• Calculated formula: C27 H23 N3 O3
• SMILES: O=C1N(Cc2ccccc2)c2c([C@]31N1N([C@H](O)C[C@H]3c3ccccc3)C(=O)C=C1)cccc2.O=C1N(Cc2ccccc2)c2c([C@@]31N1N([C@@H](O)C[C@@H]3c3ccccc3)C(=O)C=C1)cccc2
• Title of publication: 1,3-Dipolar cycloaddition of isatin N,N′-cyclic azomethine imines with α,β-unsaturated aldehydes catalyzed by DBU in water
• Authors of publication: Wang, Zhan-Yong; Yang, Ting; Chen, Rongxiang; Ma, Xueji; Liu, Huan; Wang, Kai-Kai
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 41
• Pages of publication: 24288 - 24292
• a: 31.47 ± 0.02 Å
• b: 8.542 ± 0.006 Å
• c: 16.198 ± 0.012 Å
• α: 90°
• β: 95.7 ± 0.015°
• γ: 90°
• Cell volume: 4333 ± 5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1305
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No