Information card for entry 7154301

Structure parameters

• Common name: 4-(2-(2-Hydroxy-5-methylbenzoyl)-8-methyl-4-oxo-4H-furo[3,2-c]chromen-3-yl)benzonitrile
• Chemical name: 5c
• Formula: C27 H17 N O5
• Calculated formula: C27 H17 N O5
• SMILES: o1c(c(c2c1c1c(oc2=O)ccc(c1)C)c1ccc(cc1)C#N)C(=O)c1cc(ccc1O)C
• Title of publication: Copper(ii) bromide-catalyzed intramolecular decarboxylative functionalization to form a C(sp(3))-O bond for the synthesis of furo[3,2-c]coumarins.
• Authors of publication: Zhang, W. L.; Yue, S. N.; Shen, Y. M.; Hu, H. Y.; Meng, Q.-H.; Wu, H.; Liu, Y.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 12
• Pages of publication: 3602 - 3609
• a: 17.409 ± 0.003 Å
• b: 11.222 ± 0.002 Å
• c: 21.848 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4268.3 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No