Information card for entry 7056807

Structure parameters

• Formula: C23 H33 N3 O6
• Calculated formula: C23 H33 N3 O6
• SMILES: O=C(OC(C)(C)C)Nc1c(cccc1)C(=O)N1[C@@H](CCC1)C(=O)N[C@@H](C(C)C)C(=O)OC
• Title of publication: Conformational studies of Ant‒Pro motif-incorporated cyclic peptides: gramicidin S and avellanin
• Authors of publication: Kotmale, Amol S.; Sangtani, Ekta; Gonnade, Rajesh G.; Sarkar, Dhiman; Burade, Sachin; Rajamohanan, Pattuparambil R.; Sanjayan, Gangadhar J.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 2
• Pages of publication: 1197
• a: 13.3238 ± 0.0005 Å
• b: 7.2153 ± 0.0003 Å
• c: 13.5409 ± 0.0006 Å
• α: 90°
• β: 114.187 ± 0.001°
• γ: 90°
• Cell volume: 1187.48 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0382
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No