Information card for entry 7151822

Structure parameters

• Formula: C28 H29 N O3
• Calculated formula: C28 H29 N O3
• SMILES: O(C)C(=O)[C@]1(Oc2c(C(=C1)c1ccccc1)cc(cc2)C(C)(C)C)Nc1ccc(cc1)C
• Title of publication: Cascade reaction of β,γ-unsaturated α-ketoesters with phenols in trityl chloride/TFA system. Highly selective synthesis of 4-aryl-2H-chromenes and their applications.
• Authors of publication: Wu, Yan-Chao; Li, Hui-Jing; Liu, Li; Liu, Zhe; Wang, Dong; Chen, Yong-Jun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 2868 - 2877
• a: 6.0368 ± 0.0012 Å
• b: 13.398 ± 0.003 Å
• c: 29.789 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2409.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No