Information card for entry 7112331

Structure parameters

• Formula: C11 H17 N3 O3 S
• Calculated formula: C11 H17 N3 O3 S
• SMILES: S(=O)(=O)(NC(C(=O)NC)(C)C)c1ccccc1N
• 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: 12.6119 ± 0.0003 Å
• b: 7.6788 ± 0.0001 Å
• c: 15.0308 ± 0.0003 Å
• α: 90°
• β: 113.259 ± 0.0008°
• γ: 90°
• Cell volume: 1337.35 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7108935
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No