Information card for entry 2238363

Structure parameters

• Chemical name: 2-[1'-(Benzyloxy)spiro[indane-1,2'-pyrrolidine]-5'-yl]acetonitrile
• Formula: C21 H22 N2 O
• Calculated formula: C21 H22 N2 O
• SMILES: N#CC[C@@H]1CC[C@@]2(N1OCc1ccccc1)CCc1c2cccc1.N#CC[C@H]1CC[C@]2(N1OCc1ccccc1)CCc1c2cccc1
• Title of publication: 2-[1'-(Benzyloxy)spiro[indane-1,2'-pyrrolidine]-5'-yl]acetonitrile
• Authors of publication: Moreno-Fuquen, Rodolfo; Soto, Diana M.; Jaramillo-Gómez, Luz M.; Ellena, Javier; Tenorio, Juan C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: o1192 - o1193
• a: 9.1688 ± 0.0004 Å
• b: 10.08 ± 0.0004 Å
• c: 11.4141 ± 0.0006 Å
• α: 98.826 ± 0.002°
• β: 108.777 ± 0.002°
• γ: 110.403 ± 0.004°
• Cell volume: 893.17 ± 0.08 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0922
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1661
• Weighted residual factors for all reflections included in the refinement: 0.1912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes