Information card for entry 7112330

Structure parameters

• Common name: Peptide
• Formula: C20 H31 N3 O5 S
• Calculated formula: C20 H31 N3 O5 S
• SMILES: S(=O)(=O)(NCC(C)C)c1c(NC(=O)[C@H]2N(C(=O)OC(C)(C)C)CCC2)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: 10.1664 ± 0.0007 Å
• b: 10.5548 ± 0.0007 Å
• c: 10.8876 ± 0.0007 Å
• α: 90°
• β: 94.129 ± 0.004°
• γ: 90°
• Cell volume: 1165.25 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0392
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7108934
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No