Information card for entry 1549584

Structure parameters

• Chemical name: Ethyl 5-(4-methylphenyl)-2,4,5,7-tetraazatricyclo[6.4.0.0^2,6^]dodeca-1(8),3,6,9,11-pentaene-3-carboxylate
• Formula: C18 H16 N4 O2
• Calculated formula: C18 H16 N4 O2
• SMILES: O=C(OCC)c1nn(c2nc3c(n12)cccc3)c1ccc(cc1)C
• Title of publication: Ethyl 5-(4-methylphenyl)-2,4,5,7-tetraazatricyclo[6.4.0.0^2,6^]dodeca-1(8),3,6,9,11-pentaene-3-carboxylate
• Authors of publication: Moussaif, Ahmed; Ramli, Youssef; El Ghayati, Lhoussaine; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 6
• Pages of publication: x180892
• a: 9.2366 ± 0.0011 Å
• b: 10.2045 ± 0.0012 Å
• c: 16.1922 ± 0.0018 Å
• α: 90°
• β: 92.144 ± 0.002°
• γ: 90°
• Cell volume: 1525.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes