Information card for entry 7154293

Structure parameters

• Formula: C17 H26 N4 O6 S2
• Calculated formula: C17 H26 N4 O6 S2
• SMILES: S(=O)(=O)(N1[C@@H](CCC1)C(=O)NC)c1c(NC(=O)C(NS(=O)(=O)C)(C)C)cccc1
• Title of publication: Reversal of H-bonding direction by N-sulfonation in a synthetic reverse-turn peptide motif.
• Authors of publication: Vijayadas, Kuruppanthara N.; Kotmale, Amol S.; Thorat, Shridhar H.; Gonnade, Rajesh G.; Nair, Roshna V.; Rajamohanan, Pattuparambil R.; Sanjayan, Gangadhar J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 3064 - 3069
• a: 7.7425 ± 0.0004 Å
• b: 10.0108 ± 0.0006 Å
• c: 13.8284 ± 0.0008 Å
• α: 90°
• β: 102.033 ± 0.003°
• γ: 90°
• Cell volume: 1048.27 ± 0.1 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0364
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No