Information card for entry 7240781

Structure parameters

• Formula: C27 H23 N3 O3
• Calculated formula: C27 H23 N3 O3
• SMILES: c1cccc(c1)CN1C(=O)[C@@]2(c3ccccc13)[C@@H](C[C@H](N1C(=O)C=CN21)O)c1ccccc1.c1cccc(c1)CN1C(=O)[C@]2(c3ccccc13)[C@H](C[C@@H](N1C(=O)C=CN21)O)c1ccccc1
• 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: 10.61 ± 0.0012 Å
• b: 9.0183 ± 0.001 Å
• c: 23.47 ± 0.003 Å
• α: 90°
• β: 98.891 ± 0.002°
• γ: 90°
• Cell volume: 2218.7 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1209
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No