Information card for entry 7155690

Structure parameters

• Common name: (2R,3S)-3'-ethyl-1',3-diphenyl-3H,4H-spiro[furo[3,2-c]chromene-2,4'-pyrazole]-4,5'(1'H)-dione
• Chemical name: (2R,3S)-3'-ethyl-1',3-diphenyl-3H,4H-spiro[furo[3,2-c]chromene-2,4'-pyrazole]-4,5'(1'H)-dione
• Formula: C27 H20 N2 O4
• Calculated formula: C27 H20 N2 O4
• SMILES: N1(N=C([C@@]2(Oc3c([C@@H]2c2ccccc2)c(=O)oc2c3cccc2)C1=O)CC)c1ccccc1
• Title of publication: One-pot Asymmetric Synthesis of Spiro[dihydrofurocoumarin/ pyrazolone] Scaffolds by Michael Addition/I2-Mediated Cyclization Sequence
• Authors of publication: Xia, Ai-Bao; Zhang, Xiao-Long; Tang, Chengke; Feng, Kai-Xiang; Du, Xiao-Hua; Xu, Danqian
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 8.3497 ± 0.0011 Å
• b: 9.7735 ± 0.0013 Å
• c: 27.653 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2256.6 ± 0.5 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: 0.0616
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No