Information card for entry 1505556

Structure parameters

• Formula: C21 H29 I N O2
• Calculated formula: C21 H29 I N O2
• SMILES: [I-].[N+]1(C[C@H]2CCC=C[C@H]2C[C@H]1c1cc(c(cc1)OC)OC)(CC=C)C.[I-].[N+]1(C[C@@H]2CCC=C[C@@H]2C[C@@H]1c1cc(c(cc1)OC)OC)(CC=C)C
• Title of publication: Applications of multicomponent reactions for the synthesis of diverse heterocyclic scaffolds.
• Authors of publication: Sunderhaus, James D.; Dockendorff, Chris; Martin, Stephen F.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 21
• Pages of publication: 4223 - 4226
• a: 14.5524 ± 0.0002 Å
• b: 16.6177 ± 0.0003 Å
• c: 16.8513 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4075.11 ± 0.12 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.0478
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No