Information card for entry 1547666

Structure parameters

• Formula: C18 H22 N16 O2
• Calculated formula: C18 H22 N16 O2
• SMILES: c1c2nnn1Cc1cn(Cc3cn(Cc4cn(Cc5cn(C2)nn5)nn4)nn3)nn1.C(=O)N(C)C.O
• Title of publication: Calix[n]triazoles and Related Conformational Studies.
• Authors of publication: Kim, Illan; Ko, Kyoung Chul; Lee, Woo Ram; Cho, Jihee; Moon, Jong Hun; Moon, Dohyun; Sharma, Amit; Lee, Jin Yong; Kim, Jong Seung; Kim, Sanghee
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 20
• Pages of publication: 5509 - 5512
• a: 16.625 ± 0.003 Å
• b: 13.626 ± 0.003 Å
• c: 10.32 ± 0.002 Å
• α: 90°
• β: 92.77 ± 0.03°
• γ: 90°
• Cell volume: 2335.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1051
• Residual factor for significantly intense reflections: 0.0883
• Weighted residual factors for significantly intense reflections: 0.2532
• Weighted residual factors for all reflections included in the refinement: 0.2674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No