Information card for entry 7155246

Structure parameters

• Formula: C15 H17 N O2 Se2
• Calculated formula: C15 H17 N O2 Se2
• SMILES: [Se]1[Se]c2cccc3c2c1c(cc3)CNC(CO)(C)CO
• Title of publication: Biomimetic deiodination of thyroid hormones and iodothyronamines - a structure-activity relationship study.
• Authors of publication: Mondal, Santanu; Mugesh, Govindasamy
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 40
• Pages of publication: 9490 - 9500
• a: 12.201 ± 0.004 Å
• b: 6.3287 ± 0.0016 Å
• c: 19.477 ± 0.005 Å
• α: 90°
• β: 96.736 ± 0.01°
• γ: 90°
• Cell volume: 1493.6 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1199
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No