Information card for entry 7155689

Structure parameters

• Common name: Annulated hydroxycoumarin
• Chemical name: (2R,3S)-3-(3-bromophenyl)-3'-methyl-1'-phenyl-3H,4H-spiro[furo[3,2-c]chromene-2,4'-pyrazole]-4,5'(1'H)-dione
• Formula: C27 H19 Br Cl2 N2 O4
• Calculated formula: C27 H19 Br Cl2 N2 O4
• SMILES: Brc1cc([C@H]2C3=C(O[C@@]42C(=O)N(N=C4C)c2ccccc2)c2c(OC3=O)cccc2)ccc1.ClCCl
• 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: 8.743 ± 0.002 Å
• b: 9.675 ± 0.003 Å
• c: 15.147 ± 0.004 Å
• α: 90°
• β: 94.291 ± 0.006°
• γ: 90°
• Cell volume: 1277.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1018
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No