Information card for entry 4033308

Structure parameters

• Formula: C27 H22 O4
• Calculated formula: C27 H22 O4
• SMILES: Oc1c2c3c(cc1)ccc(O)c3C(C(=C2)C=O)c1c2ccccc2ccc1.O=C(C)C
• Title of publication: Aminocatalyzed Synthesis of Enantioenriched Phenalene Skeletons through a Friedel-Crafts/Cyclization Strategy.
• Authors of publication: Giardinetti, Maxime; Marrot, Jérôme; Greck, Christine; Moreau, Xavier; Coeffard, Vincent
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 2
• Pages of publication: 1019 - 1025
• a: 10.6428 ± 0.0006 Å
• b: 14.8657 ± 0.0009 Å
• c: 13.7911 ± 0.0008 Å
• α: 90°
• β: 107.109 ± 0.002°
• γ: 90°
• Cell volume: 2085.4 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No