Information card for entry 2207260

Structure parameters

• Formula: C41 H35 N3 O5
• Calculated formula: C41 H35 N3 O5
• SMILES: N1(C2(N(C(=O)C(=O)C2=C(N(C1=O)c1ccc(cc1)C)c1ccc(OC)cc1)c1ccc(cc1)C)c1ccc(OC)cc1)c1ccc(cc1)C
• Title of publication: 4,7a-Bis(4-methoxyphenyl)-1,3,7-tris(4-methylphenyl)-2,3,5,6,7,7a-hexahydro-1<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidine-2,5,6-trione
• Authors of publication: Adams, Harry; Hawxwell, Samuel M.; Mustafa Saçmaci; Şevket Hakan Üngoren; Yunus Akçamur; Recep Şahi̇ngöz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3953 - o3955
• a: 10.1797 ± 0.0012 Å
• b: 12.5347 ± 0.0014 Å
• c: 13.6855 ± 0.0016 Å
• α: 107.999 ± 0.002°
• β: 99.985 ± 0.002°
• γ: 90.504 ± 0.002°
• Cell volume: 1632 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1143
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes