Information card for entry 7063058

Structure parameters

• Formula: C15 H14 N2 O
• Calculated formula: C15 H14 N2 O
• SMILES: O=C(N[C@H]1Nc2c(cccc2)C1)c1ccccc1
• 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: 5.0552 ± 0.0003 Å
• b: 9.2248 ± 0.0005 Å
• c: 25.6961 ± 0.0013 Å
• α: 90°
• β: 90.499 ± 0.003°
• γ: 90°
• Cell volume: 1198.25 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0871
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.178
• Weighted residual factors for all reflections included in the refinement: 0.188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No