Information card for entry 7240694

Structure parameters

• Formula: C23 H39 N5 O2
• Calculated formula: C23 H39 N5 O2
• SMILES: O=C(N/C(=N\C(=O)[C@H]1N(CCC1)C1CCCCC1)N)[C@H]1N(C2CCCCC2)CCC1
• Title of publication: Proline derived guanidine catalysts forge extensive H-bonded architectures: a solution and solid state study
• Authors of publication: Al-Taie, Zahraa S.; Anetts, Simon R.; Christensen, Jeppe; Coles, Simon J.; Horton, Peter N.; Evans, Daniel M.; Jones, Leigh F.; de Kleijne, Frank F. J.; Ledbetter, Shaun M.; Mehdar, Yassin T. H.; Murphy, Patrick J.; Wilson, Jack A.
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 38
• Pages of publication: 22397 - 22416
• a: 10.0504 ± 0.0006 Å
• b: 24.8719 ± 0.0007 Å
• c: 10.3198 ± 0.0006 Å
• α: 90°
• β: 114.323 ± 0.007°
• γ: 90°
• Cell volume: 2350.7 ± 0.2 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: 0.1263
• Residual factor for significantly intense reflections: 0.1049
• Weighted residual factors for significantly intense reflections: 0.2918
• Weighted residual factors for all reflections included in the refinement: 0.3114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.255
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No