Information card for entry 7151268

Structure parameters

• Formula: C36 H46 N3 O3.5 S3
• Calculated formula: C36 H46 N3 O3.5 S3
• SMILES: S([C@H](Cc1nc(nc(n1)C[C@H](Sc1ccccc1)C(O)(C)C)C[C@@H](Sc1ccccc1)C(O)(C)C)C(O)(C)C)c1ccccc1.O.S([C@@H](Cc1nc(nc(n1)C[C@@H](Sc1ccccc1)C(O)(C)C)C[C@H](Sc1ccccc1)C(O)(C)C)C(O)(C)C)c1ccccc1.O
• Title of publication: Episulfonium ion-mediated cyclic peptide and triazine synthesis
• Authors of publication: Fox, David J.; Morley, Thomas J.; Warren, Stuart
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 16
• Pages of publication: 3120
• a: 12.2457 ± 0.0002 Å
• b: 13.6867 ± 0.0003 Å
• c: 22.7701 ± 0.0005 Å
• α: 83.977 ± 0.001°
• β: 80.763 ± 0.001°
• γ: 75.344 ± 0.001°
• Cell volume: 3636.02 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1531
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.2067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No