Information card for entry 7158808

Structure parameters

• Chemical name: 1',4-dimethylspiro[benzo[4,5]imidazo[2,1-a]isoindole-11,3'-pyrrolidine]-2',5'-dione
• Formula: C19 H15 N3 O2
• Calculated formula: C19 H15 N3 O2
• SMILES: O=C1N(C)C(=O)CC21n1c3ccccc3nc1c1c2cccc1C
• 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: 18.0754 ± 0.0012 Å
• b: 15.6627 ± 0.0011 Å
• c: 11.5969 ± 0.0006 Å
• α: 90°
• β: 91.25 ± 0.003°
• γ: 90°
• Cell volume: 3282.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1152
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1769
• Weighted residual factors for all reflections included in the refinement: 0.2016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No