Information card for entry 2013875

Structure parameters

• Chemical name: (5RS,5aSR,10bSR)-10b-hydroxy-2-methoxy-5-(4-methoxyphenyl)-5a-10b- dihydroindeno[1',2':2,3]pyrido[5,6-d]pyrimidine-4,6(3H,5H)-dione– dimethylformamide (1/1)
• Formula: C25 H26 N4 O6
• Calculated formula: C25 H26 N4 O6
• SMILES: n1c(OC)[nH]c(=O)c2[C@H]([C@@H]3C(=O)c4ccccc4[C@]3(O)Nc12)c1ccc(OC)cc1.C(=O)N(C)C.n1c(OC)[nH]c(=O)c2[C@@H]([C@H]3C(=O)c4ccccc4[C@@]3(O)Nc12)c1ccc(OC)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: 10.4172 ± 0.0002 Å
• b: 10.854 ± 0.0003 Å
• c: 11.6112 ± 0.0003 Å
• α: 94.2692 ± 0.0012°
• β: 116.068 ± 0.0012°
• γ: 94.453 ± 0.0013°
• Cell volume: 1167.08 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0844
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes