Information card for entry 4027552

Structure parameters

• Formula: C22 H16 O
• Calculated formula: C22 H16 O
• SMILES: O=C(c1ccccc1)c1c2c(cc(C)cc2)c2ccccc2c1
• Title of publication: Synthesis of Substituted Phenanthrene by Iron(III)-Catalyzed Intramolecular Alkyne-Carbonyl Metathesis
• Authors of publication: Krishnendu Bera; Soumen Sarkar; Swapnadeep Jalal; Umasish Jana
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 8780 - 8786
• a: 9.9052 ± 0.0002 Å
• b: 10.4099 ± 0.0003 Å
• c: 15.6229 ± 0.0004 Å
• α: 90°
• β: 100.067 ± 0.002°
• γ: 90°
• Cell volume: 1586.11 ± 0.07 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0697
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No