Information card for entry 1506253

Structure parameters

• Formula: C25 H22 O2
• Calculated formula: C25 H22 O2
• SMILES: c1c(cc(c2c3ccccc3ccc12)CCc1ccccc1)C(=O)OCC
• Title of publication: Site-specific preparation of 2-carboalkoxy-4-substituted naphthalenes and 9-alkylphenanthrenes and evidence for an allene intermediate in the novel base-catalyzed cyclization of 2-alkynylbiphenyls.
• Authors of publication: Wang, Yi; Burton, Donald J.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 23
• Pages of publication: 5295 - 5298
• a: 6.0057 ± 0.0006 Å
• b: 12.2328 ± 0.0012 Å
• c: 25.351 ± 0.003 Å
• α: 90°
• β: 90.591 ± 0.005°
• γ: 90°
• Cell volume: 1862.4 ± 0.3 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 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: 0.0688
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No