Information card for entry 7154291

Structure parameters

• Formula: C23 H27 Br N4 O6 S2
• Calculated formula: C23 H27 Br N4 O6 S2
• 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: 8.106 ± 0.0012 Å
• b: 10.5928 ± 0.0016 Å
• c: 14.983 ± 0.002 Å
• α: 90°
• β: 96.273 ± 0.008°
• γ: 90°
• Cell volume: 1278.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No