Information card for entry 1520225

Structure parameters

• Formula: C13 H21 N3 O3
• Calculated formula: C13 H21 N3 O3
• SMILES: N(C1=C(NCCCC)C(=O)C1=O)(C)CCNC(=O)C
• Title of publication: Hydrogen Bonded Squaramide-Based Foldable Module Induces Both β- and α-Turns in Hairpin Structures of α-Peptides in Water.
• Authors of publication: Martínez, Luís; Martorell, Gabriel; Sampedro, Ángel; Ballester, Pablo; Costa, Antoni; Rotger, Carmen
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 12
• Pages of publication: 2980 - 2983
• a: 4.5905 ± 0.0005 Å
• b: 23.474 ± 0.003 Å
• c: 13.2529 ± 0.0015 Å
• α: 90°
• β: 91.746 ± 0.004°
• γ: 90°
• Cell volume: 1427.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.145
• 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