Information card for entry 2213478

Structure parameters

• Chemical name: 1'-(4-Iodobenzyl)spiro[isobenzofuran-1(3<i>H</i>),4'-piperidine]
• Formula: C19 H20 I N O
• Calculated formula: C19 H20 I N O
• SMILES: Ic1ccc(CN2CCC3(OCc4ccccc34)CC2)cc1
• Title of publication: 1'-(4-Iodobenzyl)spiro[isobenzofuran-1(3<i>H</i>),4'-piperidine]
• Authors of publication: Zhang, Qiu-Yan; Li, Yan; Jia, Hong-Mei; Liu, Bo-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2418 - o2419
• a: 10.1099 ± 0.0006 Å
• b: 11.8733 ± 0.0006 Å
• c: 14.262 ± 0.001 Å
• α: 90°
• β: 105.722 ± 0.003°
• γ: 90°
• Cell volume: 1647.93 ± 0.17 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes