Information card for entry 4034811

Structure parameters

• Formula: C19 H18 I2
• Calculated formula: C19 H18 I2
• SMILES: I[C@@]12[C@H]3C4CC56[C@@H]1[C@H]1[C@@H]([C@H]5[C@]2(I)[C@H]4C=C3)[C@H]2C(C6)[C@@H]1C=C2
• Title of publication: Generation and Reactions of an Octacyclic Hindered Pyramidalized Alkene.
• Authors of publication: Camps, Pelayo; Lozano, David; Barbaraci, Carla; Font-Bardia, Merce; Luque, F. Javier; Estarellas, Carolina
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 10
• Pages of publication: 5420 - 5430
• a: 11.9655 ± 0.0003 Å
• b: 15.3718 ± 0.0004 Å
• c: 16.7007 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3071.78 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0319
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No