Information card for entry 2103325

Structure parameters

• Formula: C22 H36 N6 O7
• Calculated formula: C22 H36 N6 O7
• SMILES: C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]2N(C(=O)[C@@H]3N(C(=O)[C@@H](NC1=O)C)CCC3)CCC2.O
• Title of publication: Reproducability and transferability of topological properties; experimental charge density of the hexapeptide cyclo-(<small>D,L</small>-Pro)_2‒(<small>L</small>-Ala)_4 monohydrate
• Authors of publication: Dittrich, B.; Koritsánszky, T.; Grosche, M.; Scherer, W.; Flaig, R.; Wagner, A.; Krane, H. G.; Kessler, H.; Riemer, C.; Schreurs, A. M. M.; Luger, P.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: 721 - 727
• a: 10.127 ± 0.001 Å
• b: 12.501 ± 0.001 Å
• c: 19.495 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2468 ± 0.3 ų
• Cell temperature: 100 ± 2 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 significantly intense reflections: 0.0201
• Weighted residual factors for all reflections included in the refinement: 0.0296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.6193
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No