Information card for entry 7116834

Structure parameters

• Chemical name: anti-endo_2Ph
• Formula: C30 H22 O2
• Calculated formula: C30 H22 O2
• SMILES: O1[C@@]2([C@H]3[C@H]4O[C@H](c5c4cccc5)[C@H]3[C@@]1(c1ccccc1)c1ccccc21)c1ccccc1
• Title of publication: A new synthetic route to substituted tetracenes and pentacenes via stereoselective [4+2] cycloadditions of 1,4-dihydro-1,4-epoxynaphthalene and isobenzofuran
• Authors of publication: Shohei Eda; Fumiaki Eguchi; Hiroshi Haneda; Toshiyuki Hamura
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 5963
• a: 10.448 ± 0.0002 Å
• b: 12.7886 ± 0.0002 Å
• c: 16.6149 ± 0.0003 Å
• α: 84.832 ± 0.001°
• β: 71.771 ± 0.001°
• γ: 84.18 ± 0.001°
• Cell volume: 2093.72 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Ambient diffracton pressure: 101.3 kPa
• 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: 0.0589
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No