Information card for entry 2209002

Structure parameters

• Common name: cyclo{[(6-amino-6-deoxy-2,3:4,5-di-O-isopropylidene-D-galactonic acid)-(D-Phe)]~2~-}
• Chemical name: 9,25-Dibenzyl-4,4,15,15,20,20,31,31-octamethyl-3,5,14,16,19,21,30,32- octaoxa-8,11,24,27- tetraazapentacyclo[27.3.0.0^2,6^.0^13,17^.0^18,22^]dotriacontane- 7,10,23,26-tetrone
• Formula: C42 H56 N4 O12
• Calculated formula: C42 H56 N4 O12
• SMILES: O=C1N[C@H](Cc2ccccc2)C(=O)NC[C@H]2OC(O[C@@H]2[C@@H]2OC(O[C@H]2C(=O)N[C@@H](C(=O)NC[C@@H]2[C@@H]([C@H]3[C@H]1OC(O3)(C)C)OC(O2)(C)C)Cc1ccccc1)(C)C)(C)C
• Title of publication: <i>cyclo</i>{[(6-Amino-6-deoxy-2,3:4,5-di-<i>O</i>-isopropylidene-<small>D</small>-galactonic acid)-(<small>D</small>-Phe)]~2~}
• Authors of publication: Bream, Richard; Watkin, David; Soengas, Raquel; Fleet, George W.J.; Edwards, Alison A.; Hunter, Stuart J.; George E. Tranter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1851 - o1853
• a: 9.1755 ± 0.0001 Å
• b: 15.4193 ± 0.0002 Å
• c: 15.5475 ± 0.0002 Å
• α: 77.2624 ± 0.0005°
• β: 82.027 ± 0.0005°
• γ: 78.256 ± 0.0007°
• Cell volume: 2090.45 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for all reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes