Information card for entry 7153210

Structure parameters

• Formula: C16 H20 N2 O5
• Calculated formula: C16 H20 N2 O5
• SMILES: O=C(OCC)Nc1c(cccc1)C(=O)N1[C@@H](CCC1)C(=O)OC
• 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: 8.111 ± 0.002 Å
• b: 9.756 ± 0.002 Å
• c: 20.126 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1592.6 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0405
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No