Information card for entry 4027423

Structure parameters

• Formula: C91 H19 N O
• Calculated formula: C91 H19 N O
• SMILES: O1C23C4(N=C1c1ccccc1)C1(c5c6C2(Cc2ccccc2)c2c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c%24c(c%10c%10c%23c(c(c%14%17)c%12%10)c%18%21)c9c(c9c%24c%22c%10c(c1c1c(c%12c%19c%16c%14c%16c%15c%15c%17c%18c(c2c%17c8c%11c%13%15)c3c2c4c1c%12c%14c2c%16%18)c%20%10)c59)c67)Cc1ccccc1
• Title of publication: Regioselective Oxazolination of C702- and Formation of cis-1 C70 Adduct with Respect to the Apical Pentagon
• Authors of publication: Ling Ni; Wei-Wei Yang; Zong-Jun Li; Di Wu; Xiang Gao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 7299 - 7306
• a: 11.203 Å
• b: 15.093 Å
• c: 27.684 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4681 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No