Information card for entry 7240701

Structure parameters

• Formula: C15 H21 N4 O1.5
• Calculated formula: C15 H21 N4 O1.5
• SMILES: O.O=C(Nc1[nH]c2c(n1)cccc2)[C@H]1N(CCC1)C(C)C
• 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: 12.0576 ± 0.0002 Å
• b: 11.3774 ± 0.0002 Å
• c: 11.1889 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1534.94 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• 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