Information card for entry 2207834

Structure parameters

• Chemical name: Methyl 2-benzyl-1-benzyloxy-6a-methyl-1,2,3,3a,4,6a-hexahydro- 1-azapentalene-3a-carboxylate
• Formula: C24 H27 N O3
• Calculated formula: C24 H27 N O3
• SMILES: N1(OCc2ccccc2)[C@@H](Cc2ccccc2)C[C@]2(C(=O)OC)CC=C[C@]12C.N1(OCc2ccccc2)[C@H](Cc2ccccc2)C[C@@]2(C(=O)OC)CC=C[C@@]12C
• Title of publication: Methyl 2-benzyl-1-benzyloxy-6a-methyl-1,2,3,3a,4,6a-hexahydrocyclopenta[<i>b</i>]pyrrole-3a-carboxylate: hydrogen-bonded <i>R</i>~<b>4~</b>^<b>4^</b>(24) sheets
• Authors of publication: Low, John Nicolson; Cobo, Justo; Nogueras, Manuel; Loaiza, Alix Elena; Jaramillo-Gómez, Luz Marina
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o165 - o167
• a: 8.841 ± 0.0017 Å
• b: 20.584 ± 0.004 Å
• c: 22.344 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4066.2 ± 1.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0942
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes