Information card for entry 7155688

Structure parameters

• Common name: (2R,3S)-3-(3-chlorophenyl)-3'-methyl-1'-phenyl-3H,4H-spiro[furo[3,2-c]chromene-2,4'-pyrazole]-4,5'(1'H)-dione
• Chemical name: (2R,3S)-3-(3-chlorophenyl)-3'-methyl-1'-phenyl-3H,4H-spiro[furo[3,2-c]chromene-2,4'-pyrazole]-4,5'(1'H)-dione
• Formula: C26 H17 Cl N2 O4
• Calculated formula: C26 H17 Cl N2 O4
• SMILES: Clc1cc([C@H]2c3c(O[C@@]42C(=O)N(N=C4C)c2ccccc2)c2c(oc3=O)cccc2)ccc1
• 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: 8.624 ± 0.003 Å
• b: 9.752 ± 0.004 Å
• c: 26.737 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2248.6 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1508
• Residual factor for significantly intense reflections: 0.1238
• Weighted residual factors for significantly intense reflections: 0.2984
• Weighted residual factors for all reflections included in the refinement: 0.3136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No