Information card for entry 4030098

Structure parameters

• Formula: C16 H23 O2.5 Se
• Calculated formula: C16 H23 O2.5 Se
• SMILES: [Se](/C(=C\C(=C)C(O)(C)C)C(O)(C)C)c1ccccc1.O
• Title of publication: Exclusive selectivity in the one-pot formation of C-C and C-se bonds involving ni-catalyzed alkyne hydroselenation: optimization of the synthetic procedure and a mechanistic study.
• Authors of publication: Orlov, Nikolay V.; Chistyakov, Igor V.; Khemchyan, Levon L.; Ananikov, Valentine P.; Beletskaya, Irina P.; Starikova, Zoya A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 24
• Pages of publication: 12111 - 12121
• a: 12.0854 ± 0.0005 Å
• b: 11.5177 ± 0.0005 Å
• c: 24.1477 ± 0.0011 Å
• α: 90°
• β: 103.661 ± 0.001°
• γ: 90°
• Cell volume: 3266.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No