Information card for entry 1516098

Structure parameters

• Common name: 2-(iodo(naphthalen-2-yl)methylene)tetrahydros
• Formula: C15 H13 I Se
• Calculated formula: C15 H13 I Se
• SMILES: IC(=C1\[Se]CCC1)\c1cc2ccccc2cc1
• Title of publication: Regioselective Formation of Tetrahydroselenophenes via 5-exo-dig-Cyclization of 1-Butylseleno-4-alkynes
• Authors of publication: Gai, Rafaela M.; Schumacher, Ricardo F.; Back, Davi F.; Zeni, Gilson
• Journal of publication: Organic Letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 23
• Pages of publication: 6072 - 6075
• a: 8.6754 ± 0.0003 Å
• b: 14.638 ± 0.0005 Å
• c: 21.7393 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2760.68 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1508779
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No