Information card for entry 1515481

Structure parameters

• Formula: C29 H36 N8 O2
• Calculated formula: C29 H36 N8 O2
• SMILES: c12nc(cc(c1ccc(NC(=O)[C@@H]1NCCC1)n2)C)C.[nH]1c(NC(=O)Nc2ccccc2)nc(c1)C(C)(C)C
• Title of publication: Synthesis of organocatalysts using non-covalent chemistry; understanding the reactivity of ProNap, an enamine-type organocatalyst that can self assemble with complementary co-catalysts
• Authors of publication: Fuentes, José A.; Lebl, Tomas; Slawin, Alexandra M. Z.; Clarke, Matthew L.
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 10
• Pages of publication: 1997
• a: 16.022 ± 0.005 Å
• b: 10.006 ± 0.002 Å
• c: 17.448 ± 0.004 Å
• α: 90°
• β: 95.44 ± 0.005°
• γ: 90°
• Cell volume: 2784.6 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0727
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.1645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No