Information card for entry 2230173

Structure parameters

• Common name: Ethyl 1-benzyl-1,2,3,3a,4,10b-hexahydropyrrolo[2',3':3,4]pyrrolo[1,2- <i>a</i>]benzimidazole-2-carboxylate
• Chemical name: ethyl 11-benzyl-1,8,11-triazatetracyclo[7.6.0.0^2,7^.0^10,14^]pentadeca- 2(7),3,5,8-tetraene-12-carboxylate
• Formula: C22 H23 N3 O2
• Calculated formula: C22 H23 N3 O2
• SMILES: [C@H]1(N([C@H]2c3nc4ccccc4n3C[C@H]2C1)Cc1ccccc1)C(=O)OCC.[C@@H]1(N([C@@H]2c3nc4ccccc4n3C[C@@H]2C1)Cc1ccccc1)C(=O)OCC
• Title of publication: Ethyl 1-benzyl-1,2,3,3a,4,10b-hexahydropyrrolo[2',3':3,4]pyrrolo[1,2-<i>a</i>]benzimidazole-2-carboxylate
• Authors of publication: Meng, Liping; Fettinger, James C.; Kurth, Mark J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1214
• a: 9.2498 ± 0.0005 Å
• b: 13.8999 ± 0.0007 Å
• c: 14.2258 ± 0.0007 Å
• α: 90°
• β: 90.345 ± 0.001°
• γ: 90°
• Cell volume: 1829 ± 0.16 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0569
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes