Information card for entry 4031309

Structure parameters

• Chemical name: 9,10-dimethoxy-4,5-dihydrobenzo[l]acephenanthrylene
• Formula: C22 H18 O2
• Calculated formula: C22 H18 O2
• SMILES: c12c(c(c(cc1)OC)OC)ccc1c2c2c3c(c1)CCc3ccc2
• Title of publication: Modular, Metal-Catalyzed Cycloisomerization Approach to Angularly Fused Polycyclic Aromatic Hydrocarbons and Their Oxidized Derivatives.
• Authors of publication: Thomson, Paul F.; Parrish, Damon; Pradhan, Padmanava; Lakshman, Mahesh K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 15
• Pages of publication: 7435 - 7446
• a: 8.2204 ± 0.001 Å
• b: 7.1959 ± 0.0009 Å
• c: 26.743 ± 0.003 Å
• α: 90°
• β: 92.96 ± 0.002°
• γ: 90°
• Cell volume: 1579.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No