Information card for entry 4034077

Structure parameters

• Formula: C36 H26 O3
• Calculated formula: C36 H26 O3
• SMILES: OC(=O)c1c2c(c(c(c(c2cc(OC)c1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Synthesis of Multisubstituted 1-Naphthoic Acids via Ru-Catalyzed C-H Activation and Double-Alkyne Annulation under Air.
• Authors of publication: Chen, Honghao; Ouyang, Lufeng; Liu, Jidan; Shi, Wen-Jing; Chen, Guoshu; Zheng, Liyao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 20
• Pages of publication: 12755 - 12763
• a: 11.38 ± 0.0001 Å
• b: 11.3812 ± 0.0001 Å
• c: 12.3023 ± 0.0002 Å
• α: 111.073 ± 0.001°
• β: 116.203 ± 0.001°
• γ: 91.803 ± 0.001°
• Cell volume: 1299.13 ± 0.03 ų
• Cell temperature: 99.98 ± 0.1 K
• Ambient diffraction temperature: 99.98 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0654
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No