Information card for entry 7158809

Structure parameters

• Chemical name: (3aR,13aS)-2-methyl-3a,13a-dihydro-1H-benzo[4,5]imidazo[2,1-a]pyrrolo[3,4-c]isoquinoline-1,3(2H)-dione
• Formula: C18 H13 N3 O2
• Calculated formula: C18 H13 N3 O2
• Title of publication: Substrate-Controlled Rh(III)-Catalyzed Regiodivergent Annulation to Fused and Spiro Benzimidazoles
• Authors of publication: Huang, Ying-Ti; Barve, Indrajeet; Huang, Yi-Ting; Dhole, Sandip; Chiu, Wei-Jung; Sun, Chung-Ming
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 16.2326 ± 0.001 Å
• b: 8.5326 ± 0.0005 Å
• c: 20.3607 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2820.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1653
• Residual factor for significantly intense reflections: 0.1443
• Weighted residual factors for significantly intense reflections: 0.327
• Weighted residual factors for all reflections included in the refinement: 0.3365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.205
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No