Information card for entry 4023027

Structure parameters

• Formula: C22 H17 I O3
• Calculated formula: C22 H17 I O3
• SMILES: IC1=C(C2(c3c1cc(OC)cc3)C=CC(=O)C=C2)c1ccc(OC)cc1
• Title of publication: Synthesis of Dibenzo[g,p]chrysenes from Bis(biaryl)acetylenes via Sequential ICl-Induced Cyclization and Mizoroki-Heck Coupling
• Authors of publication: Chia-Wen Li; Cheng-I Wang; Hsin-Yi Liao; Rupsha Chaudhuri; Rai-Shung Liu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 9203 - 9207
• a: 10.819 ± 0.0007 Å
• b: 9.8363 ± 0.0007 Å
• c: 18.3221 ± 0.0012 Å
• α: 90°
• β: 92.424 ± 0.002°
• γ: 90°
• Cell volume: 1948.1 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.1659
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 0.52
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No