Information card for entry 7200396

Structure parameters

• Formula: C24 H38 N4 O8 S2
• Calculated formula: C24 H38 N4 O8 S2
• SMILES: S1C[C@@H](C(=O)OC)NC(=O)[C@H](C(C)C)NC(=O)C2(C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(=O)OC)CS1)CCC2
• Title of publication: Solvent-induced dynamic single-crystal-to-single-crystal transformation of a synthetic peptide-based cyclic compound
• Authors of publication: Guha, Samit; Drew, Michael G. B.; Banerjee, Arindam
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 5
• Pages of publication: 756
• a: 24.866 ± 0.005 Å
• b: 5.1362 ± 0.0008 Å
• c: 24.893 ± 0.005 Å
• α: 90°
• β: 111.12 ± 0.02°
• γ: 90°
• Cell volume: 2965.7 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.1186
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No