Information card for entry 2018670

Structure parameters

• Chemical name: Methyl (3a<i>RS</i>,3c<i>RS</i>,6c<i>SR</i>,7<i>RS</i>,8<i>RS</i>,8a<i>SR</i>)- 2,5-bis(4-chlorophenyl)-7,9-bis(1,3-diphenyl-1<i>H</i>-pyrazol-4-yl)-1,3,4,6- tetraoxododecahydro-1<i>H</i>-dipyrrolo[3,4-<i>a</i>:3',4'- <i>f</i>]pyrrolizine-3b-carboxylate dimethylformamide disolvate
• Formula: C61 H53 Cl2 N9 O8
• Calculated formula: C61 H53 Cl2 N9 O8
• SMILES: C1(=O)N(C(=O)[C@H]2C3([C@@H]4C(=O)N(C(=O)[C@@H]4[C@@H](N3[C@H]([C@@H]12)c1c(nn(c1)c1ccccc1)c1ccccc1)c1c(nn(c1)c1ccccc1)c1ccccc1)c1ccc(Cl)cc1)C(=O)OC)c1ccc(Cl)cc1.C(=O)N(C)C.C(=O)N(C)C.C1(=O)N(C(=O)[C@@H]2C3([C@H]4C(=O)N(C(=O)[C@H]4[C@H](N3[C@@H]([C@H]12)c1c(nn(c1)c1ccccc1)c1ccccc1)c1c(nn(c1)c1ccccc1)c1ccccc1)c1ccc(Cl)cc1)C(=O)OC)c1ccc(Cl)cc1.C(=O)N(C)C.C(=O)N(C)C
• Title of publication: Methyl (3a<i>RS</i>,3c<i>RS</i>,6c<i>SR</i>,7<i>RS</i>,8<i>RS</i>,8a<i>SR</i>)-2,5-bis(4-chlorophenyl)-7,9-bis(1,3-diphenyl-1<i>H</i>-pyrazol-4-yl)-1,3,4,6-tetraoxododecahydro-1<i>H</i>-dipyrrolo[3,4-<i>a</i>:3',4'-<i>f</i>]pyrrolizine-3b-carboxylate dimethylformamide disolvate: a three-dimensional hydrogen-bonded framework
• Authors of publication: Quiroga, Jairo; Gálvez, Jaime; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o439 - o442
• a: 13.948 ± 0.003 Å
• b: 14.279 ± 0.003 Å
• c: 16.3474 ± 0.0016 Å
• α: 70.147 ± 0.012°
• β: 86.297 ± 0.013°
• γ: 62.265 ± 0.016°
• Cell volume: 2693.3 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0808
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes