Information card for entry 7154289

Structure parameters

• Formula: C27 H33 Br N4 O5 S
• Calculated formula: C27 H33 Br N4 O5 S
• SMILES: Brc1ccc(NC(=O)[C@H]2N(S(=O)(=O)c3c(NC(=O)[C@H]4N(C(=O)C(C)(C)C)CCC4)cccc3)CCC2)cc1
• 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: 6.7186 ± 0.0002 Å
• b: 15.8096 ± 0.0005 Å
• c: 26.5176 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2816.66 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1125
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No