Information card for entry 7151950

Structure parameters

• Formula: C18 H24 N4 O4
• Calculated formula: C18 H24 N4 O4
• SMILES: O=C(N1CCC[C@H]1C(=O)NCC(=O)NCCNC(=O)C)c1ccccc1
• Title of publication: Concurrent display of both α- and β-turns in a model peptide.
• Authors of publication: Srinivas, Deekonda; Vijayadas, Kuruppanthara N.; Gonnade, Rajesh; Phalgune, Usha D.; Rajamohanan, Pattuparambil R.; Sanjayan, Gangadhar J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 16
• Pages of publication: 5762 - 5765
• a: 4.7957 ± 0.0014 Å
• b: 19.605 ± 0.006 Å
• c: 9.913 ± 0.003 Å
• α: 90°
• β: 100.076 ± 0.004°
• γ: 90°
• Cell volume: 917.6 ± 0.5 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No