Information card for entry 7214826

Structure parameters

• Formula: C35 H31 N5 O5 S
• Calculated formula: C35 H31 N5 O5 S
• SMILES: O=C(Nc1ccccc1NC(=O)c1nc(ccc1)C(=O)Nc1ccccc1NC(=O)c1ccccc1)c1ccccc1.S(=O)(C)C
• Title of publication: Structural analysis of two foldamer-type oligoamides ‒ the effect of hydrogen bonding on solvate formation, crystal structures and molecular conformation
• Authors of publication: Suhonen, Aku; Nauha, Elisa; Salorinne, Kirsi; Helttunen, Kaisa; Nissinen, Maija
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 21
• Pages of publication: 7398
• a: 9.7193 ± 0.0005 Å
• b: 18.6564 ± 0.0008 Å
• c: 17.5185 ± 0.0008 Å
• α: 90°
• β: 92.741 ± 0.002°
• γ: 90°
• Cell volume: 3172.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.097
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No