Information card for entry 4035697

Structure parameters

• Formula: C31 H24 O2
• Calculated formula: C31 H24 O2
• SMILES: o1c2c(c3c(O)ccc4ccccc34)c3c(cc2cc1c1ccccc1)cccc3.C1CCCCC1
• Title of publication: Synthesis of Furan-Annelated BINOL Derivatives: Acid-Catalyzed Cyclization Induces Partial Racemization.
• Authors of publication: Octa-Smolin, Frescilia; van der Vight, Felix; Yadav, Rohan; Bhangu, Jasmine; Soloviova, Kateryna; Wölper, Christoph; Daniliuc, Constantin G.; Strassert, Cristian A.; Somnitz, Holger; Jansen, Georg; Niemeyer, Jochen
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 23
• Pages of publication: 14568 - 14587
• a: 11.5614 ± 0.0005 Å
• b: 12.8155 ± 0.0006 Å
• c: 16.0415 ± 0.0007 Å
• α: 87.862 ± 0.003°
• β: 76.7 ± 0.003°
• γ: 79.546 ± 0.003°
• Cell volume: 2274.62 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0982
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1722
• Weighted residual factors for all reflections included in the refinement: 0.1943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No