Information card for entry 7120198

Structure parameters

• Chemical name: methoxy naphthyl IP heptamer
• Formula: C175 H157 N13 O8
• Calculated formula: C175 H157 N13 O8
• SMILES: O(c1c(cc(C#Cc2c3[nH]c4c5[nH]c6c(cc(cc6c5ccc4c3cc(c2)C(C)(C)C)C(C)(C)C)C#Cc2nc(ccc2)C#Cc2c3[nH]c4c5[nH]c6c(cc(cc6c5ccc4c3cc(c2)C(C)(C)C)C(C)(C)C)C#Cc2nc(ccc2)C#Cc2c3[nH]c4c5[nH]c6c(cc(cc6c5ccc4c3cc(c2)C(C)(C)C)C(C)(C)C)C#Cc2nc(ccc2)C#Cc2c3[nH]c4c5[nH]c6c(cc(cc6c5ccc4c3cc(c2)C(C)(C)C)C(C)(C)C)C#Cc2cc(c(OC)cc2)C(=O)N[C@H](c2cccc3ccccc23)C)cc1)C(=O)N[C@H](c1cccc2ccccc12)C)C.O.O.O.O.O(c1c(cc(C#Cc2c3[nH]c4c5[nH]c6c(cc(cc6c5ccc4c3cc(c2)C(C)(C)C)C(C)(C)C)C#Cc2nc(ccc2)C#Cc2c3[nH]c4c5[nH]c6c(cc(cc6c5ccc4c3cc(c2)C(C)(C)C)C(C)(C)C)C#Cc2nc(ccc2)C#Cc2c3[nH]c4c5[nH]c6c(cc(cc6c5ccc4c3cc(c2)C(C)(C)C)C(C)(C)C)C#Cc2nc(ccc2)C#Cc2c3[nH]c4c5[nH]c6c(cc(cc6c5ccc4c3cc(c2)C(C)(C)C)C(C)(C)C)C#Cc2cc(c(OC)cc2)C(=O)N[C@@H](c2cccc3ccccc23)C)cc1)C(=O)N[C@@H](c1cccc2ccccc12)C)C.O.O.O.O
• Title of publication: Stereospecific control of the helical orientation of indolocarbazole–pyridine hybrid foldamers by rational modification of terminal chiral appendages
• Authors of publication: Kim, Junyoung; Jeon, Hae-Geun; Kang, Philjae; Jeong, Kyu-Sung
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 18.4463 ± 0.0012 Å
• b: 18.6186 ± 0.0012 Å
• c: 27.4771 ± 0.0017 Å
• α: 76.253 ± 0.003°
• β: 73.468 ± 0.003°
• γ: 68.847 ± 0.003°
• Cell volume: 8340.5 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0949
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1711
• Weighted residual factors for all reflections included in the refinement: 0.1867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No