Information card for entry 1512262

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: 5.067 ± 0.002 Å
• b: 18.451 ± 0.008 Å
• c: 14.842 ± 0.007 Å
• α: 90°
• β: 95.254 ± 0.009°
• γ: 90°
• Cell volume: 1381.8 ± 1 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.176
• Weighted residual factors for all reflections included in the refinement: 0.1879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No