Information card for entry 1512263

Structure parameters

• Formula: C23 H38 N4 O7 S2
• Calculated formula: C23 H38 N4 O7 S2
• SMILES: S1SC[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC)C1
• Title of publication: Stereochemistry Rules: A Single Stereocenter Changes the Conformation of a Cyclic Tetrapeptide
• Authors of publication: Li, Fee; Bravo-Rodriguez, Kenny; Fernandez-Oliva, Miguel; Ramirez-Anguita, Juan M.; Merz, Klaus; Winter, Manuela; Lehmann, Christian W.; Sander, Wolfram; Sanchez-Garcia, Elsa
• Journal of publication: The Journal of Physical Chemistry B
• Year of publication: 2013
• Journal volume: 117
• Journal issue: 37
• Pages of publication: 10785
• a: 16.1483 ± 0.0011 Å
• b: 18.7091 ± 0.0012 Å
• c: 18.8204 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5686 ± 0.6 ų
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No