Information card for entry 4032199

Structure parameters

• Formula: C27 H24 O4
• Calculated formula: C27 H24 O4
• SMILES: O=C(OC)C(C1C(=C(c2ccccc2C1)c1ccccc1)c1ccccc1)C(=O)OC
• Title of publication: [4 + 2] Annulation of Donor-Acceptor Cyclopropanes with Acetylenes Using 1,2-Zwitterionic Reactivity.
• Authors of publication: Novikov, Roman A.; Tarasova, Anna V.; Denisov, Dmitry A.; Borisov, Denis D.; Korolev, Victor A.; Timofeev, Vladimir P.; Tomilov, Yury V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 5
• Pages of publication: 2724 - 2738
• a: 9.1127 ± 0.0007 Å
• b: 11.0557 ± 0.0009 Å
• c: 12.2422 ± 0.0009 Å
• α: 115.584 ± 0.002°
• β: 100.509 ± 0.002°
• γ: 94.304 ± 0.002°
• Cell volume: 1077.2 ± 0.15 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: 0.0864
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No