Information card for entry 4035579

Structure parameters

• Formula: C43 H32 O5
• Calculated formula: C43 H32 O5
• SMILES: Oc1c(C#Cc2c(O)c(cc(c2)C)C#Cc2c(O)c(cc(c2)C)C#Cc2cc(ccc2O)C)cc(cc1C#Cc1c(O)ccc(c1)C)C
• Title of publication: Spontaneous Helix Formation of " meta"-Ethynylphenol Oligomers by Sequential Intramolecular Hydrogen Bonding inside the Cavities.
• Authors of publication: Hayashi, Tomoya; Ohishi, Yuki; Hee-Soo, So; Abe, Hajime; Matsumoto, Shinya; Inouye, Masahiko
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 15
• Pages of publication: 8724 - 8730
• a: 14.64104 ± 0.00018 Å
• b: 14.06208 ± 0.00016 Å
• c: 18.3005 ± 0.0002 Å
• α: 90°
• β: 105.445 ± 0.0013°
• γ: 90°
• Cell volume: 3631.71 ± 0.08 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0617
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.1722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No