Information card for entry 7247576

Structure parameters

• Formula: C33 H28 N2 O4
• Calculated formula: C33 H28 N2 O4
• SMILES: O(c1cc(OC)ccc1c1ccc2c(n(c3cc(ccc23)c2c(OC)cc(OC)cc2)c2ccncc2)c1)C
• Title of publication: Efficient macrocyclization facilitated by skeleton preorganization
• Authors of publication: Xu, Rong-Yao; Liu, Xiu; Sun, Guang; Zhang, Zhi-Yuan; Dong, Ming; Zhao, Liya; Zhang, Si-Miao; Wang, Xi-Yang; Zhang, Hong-Xu; Yang, Shang-Jie; Wang, Xiuguang; Li, Bin; Li, Jian; Li, Chunju
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 43
• Pages of publication: 30269 - 30272
• a: 9.126 ± 0.003 Å
• b: 11.832 ± 0.003 Å
• c: 25.192 ± 0.006 Å
• α: 98.152 ± 0.013°
• β: 95.551 ± 0.009°
• γ: 101.38 ± 0.01°
• Cell volume: 2617.9 ± 1.3 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2065
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.2027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No