Information card for entry 2205366

Structure parameters

• Chemical name: 4,7-Bis(4-methoxyphenyl)-1,3,7,triphenyl-2,3,5,6,7,7a-hexahydro-1H- pyrrolo[2,3-d]pyrimidine-2,5,6-trione
• Formula: C38 H29 N3 O5
• Calculated formula: C38 H29 N3 O5
• SMILES: N1(C2(N(C(=O)C(=O)C2=C(N(C1=O)c1ccccc1)c1ccc(OC)cc1)c1ccccc1)c1ccc(OC)cc1)c1ccccc1
• Title of publication: 4,7-Bis(4-methoxyphenyl)-1,3,7-triphenyl-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; Mustafa Saçmaci; Şevket Hakan Üngören; Yunus Akçamur
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o635 - o636
• a: 13.196 ± 0.002 Å
• b: 19.853 ± 0.003 Å
• c: 11.985 ± 0.0019 Å
• α: 90°
• β: 107.47 ± 0.003°
• γ: 90°
• Cell volume: 2995 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1324
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes