Information card for entry 7153203

Structure parameters

• Formula: C20 H20 Br N3 O3
• Calculated formula: C20 H20 Br N3 O3
• SMILES: Brc1ccc(NC(=O)[C@H]2N(C(=O)c3c(NC(=O)C)cccc3)CCC2)cc1
• Title of publication: Ester vs. amide on folding: a case study with a 2-residue synthetic peptide.
• Authors of publication: Vijayadas, Kuruppanthara N.; Nair, Roshna V.; Gawade, Rupesh L.; Kotmale, Amol S.; Prabhakaran, Panchami; Gonnade, Rajesh G.; Puranik, Vedavadi G.; Rajamohanan, Pattuparambil R.; Sanjayan, Gangadhar J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 48
• Pages of publication: 8348 - 8356
• a: 11.1418 ± 0.0008 Å
• b: 7.1748 ± 0.0005 Å
• c: 12.9148 ± 0.001 Å
• α: 90°
• β: 105.564 ± 0.001°
• γ: 90°
• Cell volume: 994.55 ± 0.13 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: 0.0325
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No