Information card for entry 1566542

Structure parameters

• Common name: CPOC-302-Pro
• Formula: C492 H528 N48 O60
• Calculated formula: C432 H384 N24 O48
• SMILES: [C@@H]1(CC(C)C)c2c(c3c(c([C@H](CC(C)C)c4c(c5c(c([C@H](CC(C)C)c6c(c7c(c([C@H](CC(C)C)c8c(c(c(c1c8)O)/C=[NH+]/c1ccc(cc1)c1ccc(/[NH+]=C/c8c(c9[C@@H](CC(C)C)c%10cc%11[C@@H](CC(C)C)c%12cc%13[C@@H](CC(C)C)c%14cc([C@@H](CC(C)C)c(c9)c8O)c(c(c%14O)/C=[NH+]/c8ccc(c9ccc(/[NH+]=C/c%14c(c%15[C@@H](CC(C)C)c%16cc%17[C@@H](CC(C)C)c%18cc([C@@H](CC(C)C)c%19cc([C@@H](CC(C)C)c(c%15)c%14O)c(c(c%19O)/C=[NH+]/c%14ccc(c%15ccc(/[NH+]=C/7)cc%15)cc%14)[O-])c(c(c%18O)/C=[NH+]/c7ccc(c%14ccc(/[NH+]=C/c%15c(c%18[C@H](CC(C)C)c%19cc([C@H](CC(C)C)c%20cc%21[C@H](CC(C)C)c%22c(c(/C=[NH+]c%23ccc(cc%23)c%23ccc(/[NH+]=C/c%24c(c%25[C@H](CC(C)C)c%26cc([C@H](CC(C)C)c%27cc([C@H](CC(C)C)c%28cc([C@H](CC(C)C)c(c%25)c%24O)c(c(c%28O)/C=[NH+]/c%24ccc(c%25ccc(/[NH+]=C/c(c%17[O-])c%16O)cc%25)cc%24)[O-])c(c(c%27O)/C=[NH+]/c%16ccc(c%17ccc(/[NH+]=C/c(c%13[O-])c%12O)cc%17)cc%16)[O-])c(c(c%26O)/C=[NH+]/c%12ccc(c%13ccc(/[NH+]=C/c%16c(c%17[C@H](CC(C)C)c%24cc([C@H](CC(C)C)c%25cc([C@H](CC(C)C)c%26cc([C@H](CC(C)C)c(c%17)c%16O)c(c(c%26O)/C=[NH+]/c%16ccc(c%17ccc(/[NH+]=C/c(c%11[O-])c%10O)cc%17)cc%16)[O-])c(c(c%25O)/C=[NH+]/c%10ccc(c%11ccc(/[NH+]=C/3)cc%11)cc%10)[O-])c(c(c%24O)/C=[NH+]/c3ccc(c%10ccc(/[NH+]=C/c(c%21[O-])c%20O)cc%10)cc3)[O-])[O-])cc%13)cc%12)[O-])[O-])cc%23)c([O-])c([C@H](CC(C)C)c(c%18)c%15O)c%22)O)c(c(c%19O)/C=[NH+]/c3ccc(c%10ccc(/[NH+]=C/5)cc%10)cc3)[O-])[O-])cc%14)cc7)[O-])[O-])cc9)cc8)[O-])[O-])cc1)[O-])c6)O)[O-])c4)O)[O-])c2)O)[O-]
• Title of publication: Chiral Proline-Substituted Porous Organic Cages in Asymmetric Organocatalysis
• Authors of publication: Xu, Ning; Su, Kongzhao; M. El-Sayed, El-Sayed; Ju, Zhanfeng; Yuan, Daqiang
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 32.5182 ± 0.0019 Å
• b: 32.5182 ± 0.0019 Å
• c: 51.424 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 47092 ± 5 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 158
• Hermann-Mauguin space group symbol: P 3 c 1
• Hall space group symbol: P 3 -2"c
• Residual factor for all reflections: 0.4055
• Residual factor for significantly intense reflections: 0.122
• Weighted residual factors for significantly intense reflections: 0.2206
• Weighted residual factors for all reflections included in the refinement: 0.3757
• Goodness-of-fit parameter for all reflections included in the refinement: 0.793
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No