Information card for entry 1543099

Structure parameters

• Chemical name: 3a-hydroxy-11a-methyl-10-phenyl-3,3a,11,11a-tetrahydro-1H-cyclopenta[4,5]pyrrolo[1,2-b]isoquinoline-1,5(2H)-dione
• Formula: C22 H19 N O3
• Calculated formula: C22 H19 N O3
• SMILES: C[C@]12C(=O)CC[C@]1(n1c(C2)c(c2c(c1=O)cccc2)c1ccccc1)O.C[C@@]12C(=O)CC[C@@]1(n1c(C2)c(c2c(c1=O)cccc2)c1ccccc1)O
• Title of publication: Carbonyl-Assisted Reverse Regioselective Cascade Annulation of 2-Acetylenic Ketones Triggered by Ru-Catalyzed C‒H Activation
• Authors of publication: Gollapelli, Krishna Kumar; Kallepu, Shivakrishna; Govindappa, Nagendra; Nanubolu, Jagadeesh babu; Chegondi, Rambabu
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• a: 18.7479 ± 0.0011 Å
• b: 9.6392 ± 0.0006 Å
• c: 19.3565 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3498 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No