Information card for entry 7240695

Structure parameters

• Formula: C12 H17 N3 O
• Calculated formula: C12 H17 N3 O
• 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: 12.7286 ± 0.0003 Å
• b: 13.6712 ± 0.0003 Å
• c: 15.1669 ± 0.0004 Å
• α: 90°
• β: 113.349 ± 0.003°
• γ: 90°
• Cell volume: 2423.14 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No