Information card for entry 1503796

Structure parameters

• Formula: C22 H22 O5
• Calculated formula: C22 H22 O5
• SMILES: c12ccccc1c1CC3=C(CC(=Cc1o2)C)CC(C3)(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: 7.6317 ± 0.0004 Å
• b: 9.9884 ± 0.0006 Å
• c: 12.0719 ± 0.0006 Å
• α: 97.369 ± 0.003°
• β: 93.452 ± 0.003°
• γ: 93.91 ± 0.003°
• Cell volume: 908.28 ± 0.09 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: 0.0426
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No