Information card for entry 7119635

Structure parameters

• Formula: C31 H29 N3 O2
• Calculated formula: C31 H29 N3 O2
• SMILES: N1(c2c([C@@H](N3N([C@H]1c1ccccc1)CCC3=O)c1ccccc1)cccc2)Cc1ccc(OC)cc1.N1(c2c([C@H](N3N([C@@H]1c1ccccc1)CCC3=O)c1ccccc1)cccc2)Cc1ccc(OC)cc1
• Title of publication: Brønsted acid-catalyzed stereoselective [4+3] cycloadditions of ortho-hydroxybenzyl alcohols with N,N'-cyclic azomethine imines.
• Authors of publication: Mei, Guang-Jian; Zhu, Zi-Qi; Zhao, Jia-Jia; Bian, Chen-Yu; Chen, Jie; Chen, Ruo-Wei; Shi, Feng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 18
• Pages of publication: 2768 - 2771
• a: 9.6097 ± 0.0005 Å
• b: 9.429 ± 0.0006 Å
• c: 27.172 ± 0.0012 Å
• α: 90°
• β: 97.692 ± 0.003°
• γ: 90°
• Cell volume: 2439.9 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0649
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No