Information card for entry 2313032

Structure parameters

• Chemical name: (3a<i>RS</i>,6<i>RS</i>,7a<i>RS</i>)-<i>N</i>-(4-Bromophenyl)-1,6,7,7a-tetrahydro-3a,6-epoxyisoindole-2(3<i>H</i>)-carboselenoamide
• Formula: C15 H15 Br N2 O Se
• Calculated formula: C15 H15 Br N2 O Se
• Title of publication: Synthesis and crystal structure analysis of (3a<i>RS</i>,6<i>RS</i>,7a<i>RS</i>)-<i>N</i>-(4-bromo-phen-yl)-1,6,7,7a-tetra-hydro-3a,6-ep-oxy-iso-indole-2(3<i>H</i>)-carboseleno-amide.
• Authors of publication: Shchevnikov, Dimitrii M.; Gurbanov, Atash V.; Khrustalev, Victor N.; Woldemariam, Menberu Mengesha; Hökelek, Tuncer; Litvinov, Roman A.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2026
• Journal volume: 82
• Journal issue: Pt 6
• Pages of publication: 572 - 577
• a: 9.7367 ± 0.0004 Å
• b: 10.3981 ± 0.0004 Å
• c: 15.7685 ± 0.0005 Å
• α: 73.059 ± 0.003°
• β: 76.87 ± 0.003°
• γ: 84.14 ± 0.004°
• Cell volume: 1486.15 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0834
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1694
• Weighted residual factors for all reflections included in the refinement: 0.1781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No