Information card for entry 1503329

Structure parameters

• Chemical name: 6-Methyl-3,4-di-p-tolyl-4,5-dihydropentalene-1- carboxylic acid methyl ester
• Formula: C25 H24 O2
• Calculated formula: C25 H24 O2
• SMILES: O=C(OC)C1=CC(=C2C1=C(CC2C1=CCC(=CC1)C)C)c1ccc(cc1)C
• Title of publication: Cationic rhodium(I) complex-catalyzed cotrimerization of propargyl esters and arylacetylenes leading to substituted dihydropentalenes.
• Authors of publication: Shibata, Yu; Noguchi, Keiichi; Tanaka, Ken
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 23
• Pages of publication: 5596 - 5599
• a: 39.2278 ± 0.0012 Å
• b: 5.012 ± 0.0002 Å
• c: 24.2164 ± 0.0007 Å
• α: 90°
• β: 124.793 ± 0.001°
• γ: 90°
• Cell volume: 3910 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0955
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.1833
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No