Information card for entry 4037364

Structure parameters

• Chemical name: 2-(3H-spiro[benzofuran-2,5'-dibenzo[a,d][7]annulen]-3-yl)acetic acid
• Formula: C24 H18 O3
• Calculated formula: C24 H18 O3
• SMILES: O1C2(c3ccccc3C=Cc3ccccc23)C(CC(=O)O)c2ccccc12
• Title of publication: Electroreductive Intermolecular Coupling of Coumarins with Benzophenones: Synthesis of 4-(2-Hydroxyphenyl)-5,5-diaryl-γ-butyrolactones, 2-(2,2-Diaryl-2,3-dihydrobenzofuran-3-yl)acetic Acids, and 4-(Diarylmethyl)coumarins.
• Authors of publication: Kise, Naoki; Hamada, Yusuke; Sakurai, Toshihiko
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 22
• Pages of publication: 11043 - 11056
• a: 6.933 ± 0.002 Å
• b: 8.677 ± 0.003 Å
• c: 16.275 ± 0.005 Å
• α: 93.46 ± 0.03°
• β: 91.74 ± 0.02°
• γ: 109.99 ± 0.03°
• Cell volume: 917 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No