Information card for entry 7240687

Structure parameters

• Formula: C13 H16 N4 O
• Calculated formula: C13 H16 N4 O
• SMILES: N(c1[nH]c2ccccc2n1)C(=O)[C@H]1N(CCC1)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: 9.8292 ± 0.0002 Å
• b: 12.6358 ± 0.0004 Å
• c: 10.1195 ± 0.0002 Å
• α: 90°
• β: 94.835 ± 0.002°
• γ: 90°
• Cell volume: 1252.37 ± 0.05 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: 0.0502
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No