Information card for entry 7112328

Structure parameters

• Common name: Peptide
• Formula: C19 H30 N4 O6 S
• Calculated formula: C19 H30 N4 O6 S
• SMILES: S(=O)(=O)(NC(C)(C)C(=O)NC)c1c(NC(=O)C(NC(=O)OC(C)(C)C)C)cccc1
• Title of publication: Orthanilic acid-promoted reverse turn formation in peptides.
• Authors of publication: Kale, Sangram S.; Priya, Gowri; Kotmale, Amol S.; Gawade, Rupesh L.; Puranik, Vedavati G.; Rajamohanan, P. R.; Sanjayan, Gangadhar J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 22
• Pages of publication: 2222 - 2224
• a: 8.47 ± 0.0009 Å
• b: 10.242 ± 0.002 Å
• c: 14.857 ± 0.002 Å
• α: 109.363 ± 0.013°
• β: 92.148 ± 0.011°
• γ: 111.533 ± 0.007°
• Cell volume: 1112.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1014
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7108932
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No