Information card for entry 7054637

Structure parameters

• Chemical name: (5aS,12bS)-12-chloro-2,3-dimethoxy-4b,5,5a,12b,14, 15-hexahydro-6H-benzo[5',6']pyrrolizino[2',1':4,5]pyrrolo[2,1-a]isoquinoline
• Formula: C23 H23 Cl N2 O2
• Calculated formula: C23 H23 Cl N2 O2
• SMILES: c1c(c(cc2[C@H]3C[C@H]4Cn5c6ccccc6c(c5[C@H]4N3CCc12)Cl)OC)OC.c1c(c(cc2[C@@H]3C[C@@H]4Cn5c6ccccc6c(c5[C@@H]4N3CCc12)Cl)OC)OC
• Title of publication: Efficient synthesis of some new antiproliferative N-fused indoles and isoquinolines via 1,3-dipolar cycloaddition reaction in an ionic liquid
• Authors of publication: Sutariya, Tushar R.; Labana, Balvantsingh M.; Parmar, Narsidas J.; Kant, Rajni; Gupta, Vivek K.; Plata, Gabriela B.; Padrón, José M.
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 4
• Pages of publication: 2657
• a: 13.9521 ± 0.001 Å
• b: 6.6102 ± 0.0004 Å
• c: 21.977 ± 0.0013 Å
• α: 90°
• β: 106.352 ± 0.007°
• γ: 90°
• Cell volume: 1944.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0672
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No