Information card for entry 7153379

Structure parameters

• Common name: Etil 2-(3-((4-Ciclohexilmetil)-1-piperazinil)-carbonil)- fenil)-8,9-dimetoxi-3-metil-5,6-dihidropirrolo(2,1-a)-isoquinolin-1- carboxilato
• Chemical name: Etil 2-(3-{[4-Ciclohexilmetil)-1-piperazinil]-carbonil}-fenil)-8,9- dimetoxi-3-metil-5,6-dihidropirrolo[2,1-a]-isoquinolin-1-carboxilato
• Formula: C36 H45 N3 O5
• Calculated formula: C36 H45 N3 O5
• Title of publication: Synthesis of 5,6-dihydropyrrolo[2,1-a]isoquinolines featuring an intramolecular radical-oxidative cyclization of polysubstituted pyrroles, and evaluation of their cytotoxic activity.
• Authors of publication: Reyes-Gutiérrez, Paul E; Camacho, José R; Ramírez-Apan, Maria Teresa; Osornio, Yazmin M.; Martínez, Roberto
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 19
• Pages of publication: 4374 - 4382
• a: 10.4 ± 0.001 Å
• b: 11.217 ± 0.001 Å
• c: 27.8 ± 0.002 Å
• α: 90°
• β: 96.122 ± 0.001°
• γ: 90°
• Cell volume: 3224.6 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1118
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No