Information card for entry 1503795

Structure parameters

• Formula: C27 H31 N O6
• Calculated formula: C27 H31 N O6
• SMILES: N1(c2ccccc2C2CC3=C(CC(C3)(C(=O)OC)C(=O)OC)C=C(C=C12)C)C(=O)OC(C)(C)C
• 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: 12.7621 ± 0.0009 Å
• b: 10.3023 ± 0.0007 Å
• c: 18.3961 ± 0.0014 Å
• α: 90°
• β: 91.613 ± 0.005°
• γ: 90°
• Cell volume: 2417.7 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No