Information card for entry 1529356

Structure parameters

• Formula: C14 H16 O4 Se
• Calculated formula: C14 H16 O4 Se
• SMILES: [Se]12(OC(=O)C3=C1CCCC3)OC(=O)C1=C2CCCC1
• Title of publication: Synthesis, Structure and Antioxidant Activity of Cyclohexene-Fused Selenuranes and Related Derivatives.
• Authors of publication: Prasad, Poonam Rajesh; Singh, Harkesh B.; Butcher, Ray J.
• Journal of publication: Molecules (Basel, Switzerland)
• Year of publication: 2015
• Journal volume: 20
• Journal issue: 7
• Pages of publication: 12670 - 12685
• a: 15.034 ± 0.0013 Å
• b: 8.5925 ± 0.0007 Å
• c: 10.4102 ± 0.0008 Å
• α: 90°
• β: 112.358 ± 0.004°
• γ: 90°
• Cell volume: 1243.69 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0269
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.0609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No