Information card for entry 2013874

Structure parameters

• Chemical name: 5-(4-Chlorophenyl)-2-methoxyindeno[1',2':2,3]pyrido[5,6-d]pyrimidine- 4,6(3H,5H)-dione‒dimethylformamide (1/1)
• Formula: C24 H21 Cl N4 O4
• Calculated formula: C24 H21 Cl N4 O4
• SMILES: n1c(OC)[nH]c(=O)c2C(C3=C(c4c(C3=O)cccc4)Nc12)c1ccc(Cl)cc1.C(=O)N(C)C
• Title of publication: Racemic 5-(4-chlorophenyl)-2-methoxyindeno[1',2':2,3]pyrido[5,6-<i>d</i>]pyrimidine-4,6(3<i>H</i>,5<i>H</i>)-dione‒dimethylformamide (1/1) and (5<i>RS</i>,5a<i>S</i><i>R</i>,10b<i>SR</i>)-10b-hydroxy-2-methoxy-5-(4-methoxyphenyl)-5a,10b-dihydroindeno[1',2':2,3]pyrido[5,6-<i>d</i>]pyrimidine-4,6(3<i>H</i>,5<i>H</i>)-dione‒dimethylformamide (1/1): chains of rings generated by N—H···O and C—H···π(arene) hydrogen bonds
• Authors of publication: Low, John N.; Cobo, Justo; Cisneros, Carlos; Quiroga, Jairo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: o186 - o190
• a: 10.685 ± 0.0006 Å
• b: 17.6182 ± 0.0012 Å
• c: 12.3774 ± 0.0008 Å
• α: 90°
• β: 108.523 ± 0.004°
• γ: 90°
• Cell volume: 2209.3 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.1558
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes