Information card for entry 7200395

Structure parameters

• Formula: C25 H39 Cl3 N4 O8 S2
• Calculated formula: C25 H39 Cl3 N4 O8 S2
• SMILES: S1C[C@@H](C(=O)OC)NC(=O)[C@H](C(C)C)NC(=O)C2(CCC2)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(=O)OC)CS1.C(Cl)(Cl)Cl
• 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: 15.5178 ± 0.0011 Å
• b: 19.7909 ± 0.0012 Å
• c: 22.0219 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6763.2 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.2929
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1814
• Goodness-of-fit parameter for all reflections included in the refinement: 0.711
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No