Information card for entry 1555921

Structure parameters

• Formula: C29 H28 O6
• Calculated formula: C29 H28 O6
• SMILES: OC1=C(C(c2c(OC)c(OC)c(OC)cc2/C1=C\c1ccccc1)c1ccccc1)C(=O)OCC
• Title of publication: Triaryl-Substituted Divinyl Ketones Cyclization: Nazarov Reaction versus Friedel-Crafts Electrophilic Substitution.
• Authors of publication: Shirinian, Valerii Z.; Lvov, Andrey G.; Yadykov, Anton V.; Yaminova, Liana V.; Kachala, Vadim V.; Markosyan, Ashot I.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 24
• Pages of publication: 6260 - 6263
• a: 8.652 ± 0.0007 Å
• b: 9.9706 ± 0.0008 Å
• c: 14.1796 ± 0.0012 Å
• α: 78.8291 ± 0.0017°
• β: 89.706 ± 0.0018°
• γ: 78.2333 ± 0.0017°
• Cell volume: 1174.07 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0528
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No