Information card for entry 7063057

Structure parameters

• Formula: C18 H23 F N2 O3
• Calculated formula: C18 H23 F N2 O3
• SMILES: C1(CCCN1C(=O)OC(C)(C)C)NC(=O)/C=C/c1ccc(cc1)F
• Title of publication: Exploring the synthesis of aminal guanidine-based molecules: synthesis of cernumidine and analogues, and survey of its anti-inflammatory activity
• Authors of publication: Rippel, Rafael; Leitão, Flávia; Georgieva, Miglena K.; Mamede, Rafael; Gomes, Clara S. B.; Roma-Rodrigues, Catarina; Fernandes, Alexandra R.; Lourenço, Ana; Ferreira, Luísa M.; Branco, Paula S.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 12
• Pages of publication: 5247 - 5257
• a: 14.6133 ± 0.0011 Å
• b: 19.1979 ± 0.0013 Å
• c: 26.659 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7479 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1691
• Residual factor for significantly intense reflections: 0.0916
• Weighted residual factors for significantly intense reflections: 0.228
• Weighted residual factors for all reflections included in the refinement: 0.2585
• 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
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No