Information card for entry 7200763

Structure parameters

• Formula: C44 H90 Cl4 N8 O11
• Calculated formula: C44 H76 Cl4 N8 O11
• SMILES: C1NC(=O)[C@@H]([NH2+]Cc2ccc(C[NH2+][C@H](C(=O)NCCNC(=O)[C@@H]([NH2+]Cc3ccc(C[NH2+][C@H](C(=O)NC1)[C@@H](C)CC)cc3)[C@@H](C)CC)[C@@H](C)CC)cc2)[C@@H](C)CC.[Cl-].[Cl-].O.O.O.O.[Cl-].[Cl-].O.O.O
• Title of publication: Crystal structures of the HCl salts of pseudopeptidic macrocycles display "knobs into holes" hydrophobic interactions between aliphatic side chains
• Authors of publication: Alfonso, Ignacio; Bolte, Michael; Bru, Miriam; Burguete, M. Isabel; Luis, Santiago V.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 5
• Pages of publication: 735 - 738
• a: 26.7 ± 0.005 Å
• b: 7.0199 ± 0.0014 Å
• c: 17.975 ± 0.004 Å
• α: 90°
• β: 115.95 ± 0.03°
• γ: 90°
• Cell volume: 3029.4 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.2044
• Residual factor for significantly intense reflections: 0.1134
• Weighted residual factors for significantly intense reflections: 0.2563
• Weighted residual factors for all reflections included in the refinement: 0.3102
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No