Information card for entry 7110084

Structure parameters

• Formula: C102 H119 N7 O6
• Calculated formula: C102 H119 N7 O6
• SMILES: O(c1c(OC)cc2C#Cc3c4c(cc(c3)C(C)(C)C)c3c([nH]4)c4[nH]c5c(cc(C(C)(C)C)cc5c4cc3)C#CC#Cc3c4[nH]c5c6[nH]c7c(C#Cc8c(cc(OC)c(OC)c8)C=N[C@H]8[C@H](N=Cc2c1)CCCC8)cc(cc7c6ccc5c4cc(c3)C(C)(C)C)C(C)(C)C)C.[N+](CCCC)(CCCC)(CCCC)CCCC.[O-]C(=O)C
• Title of publication: A helically twisted imine macrocycle that allows for determining the absolute configuration of appha-amino carboxylates
• Authors of publication: Min Jun Kim; Ye Rin Choi; Hae-Geun Jeon; Philjae Kang; Moon-Gun Choi; Kyu-Sung Jeong
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 11412
• a: 16.0521 ± 0.0004 Å
• b: 16.1874 ± 0.0004 Å
• c: 38.9167 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10112.2 ± 0.4 ų
• Cell temperature: 140 K
• Ambient diffraction temperature: 140 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: 0.0978
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.179
• Weighted residual factors for all reflections included in the refinement: 0.1956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No