Information card for entry 7240689

Structure parameters

• Formula: C12 H22 N4 O3
• Calculated formula: C12 H22 N4 O3
• SMILES: O=C(N/C(=N\C(=O)OC(C)(C)C)N)[C@H]1N(C)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: 9.6282 ± 0.0001 Å
• b: 13.8844 ± 0.0002 Å
• c: 11.73 ± 0.0001 Å
• α: 90°
• β: 102.913 ± 0.001°
• γ: 90°
• Cell volume: 1528.43 ± 0.03 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: 0.0881
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.1979
• Weighted residual factors for all reflections included in the refinement: 0.2109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.9028 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No