Information card for entry 2201292

Structure parameters

• Common name: Modified amino acid
• Chemical name: Macrocyclic cyclophane-based unusual amino acid
• Formula: C42 H46 N2 O6
• Calculated formula: C42 H46 N2 O6
• SMILES: CCOC(=O)[C@]1(NC=O)Cc2ccc(cc2)CCc2ccc(cc2)C[C@@](Cc2ccc(CCc3ccc(C1)cc3)cc2)(NC=O)C(=O)OCC
• Title of publication: <i>anti</i>-2,19-Diethoxycarbonyl-2,19-diformylamino[3.2.3.2]paracyclophane
• Authors of publication: Lakshminarasimhan Damodharan; B. Syed Ibrahim; Vasantha Pattabhi; Manoranjan Behera; Sambasivarao Kotha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 9
• Pages of publication: o1038 - o1039
• a: 15.89 ± 0.002 Å
• b: 11.2944 ± 0.0016 Å
• c: 21.125 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3791.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1052
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.1788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes