Information card for entry 1503794

Structure parameters

• Formula: C20 H22 O4
• Calculated formula: C20 H22 O4
• SMILES: C1(CC(=C)C(=C\C(=C/c2ccccc2)C)/C1)(C(=O)OC)C(=O)OC
• Title of publication: 6Pi e- versus 8pi e- electrocyclization of 1-aryl- and heteroaryl-substituted (1Z,3Z)-1,3,5-hexatrienes: a matter of aromaticity.
• Authors of publication: García-Rubín, Silvia; Varela, Jesús A; Castedo, Luis; Saá, Carlos
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 983 - 986
• a: 6.121 ± 0.005 Å
• b: 34.927 ± 0.005 Å
• c: 8.13 ± 0.005 Å
• α: 90 ± 0.005°
• β: 95.221 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1730.9 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0994
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No