Information card for entry 1572047

Structure parameters

• Formula: C18 H23 N3 O3
• Calculated formula: C18 H23 N3 O3
• SMILES: O=N(=O)c1ccc(NCCCCCC)c(c1)COc1ncccc1
• Title of publication: Negative cooperativity in the formation of H-bond networks involving primary anilines.
• Authors of publication: Hanna, Fergal E.; Root, Alexander J.; Schade, Markus; Hunter, Christopher A.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 30
• Pages of publication: 12036 - 12041
• a: 17.6378 ± 0.0009 Å
• b: 4.1739 ± 0.0003 Å
• c: 24.0146 ± 0.0011 Å
• α: 90°
• β: 106.817 ± 0.003°
• γ: 90°
• Cell volume: 1692.31 ± 0.17 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0823
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No