Information card for entry 7155019

Structure parameters

• Chemical name: 1R,3S-albucidin
• Formula: C9 H3 D10 N5 O3
• Calculated formula: C9 H3 D10 N5 O3
• SMILES: c1([2H])nc(c2c(n1)n(c([2H])n2)[C@@]1([2H])C([2H])([2H])[C@@]([2H])(C([2H])([2H])O)O1)N.O([2H])[2H]
• Title of publication: Synthesis and absolute configuration assignment of albucidin: a late-stage reductive deiodination by visible light photocatalysis.
• Authors of publication: Zhang, Hu; Liu, Peng-Fei; Chen, Qiong; Wu, Qiong-You; Seville, Anne; Gu, Yu-Cheng; Clough, John; Zhou, Shao-Lin; Yang, Guang-Fu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 3482 - 3485
• a: 5.9412 ± 0.0001 Å
• b: 5.9412 ± 0.0001 Å
• c: 60.104 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2121.54 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 0.581
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No