Information card for entry 7156593

Structure parameters

• Chemical name: (R)-1-(4-bromobutan-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione
• Formula: C9 H13 Br N2 O2
• Calculated formula: C9 H13 Br N2 O2
• Title of publication: Organocatalytic enantioselective synthesis of acyclic pyrimidine nucleosides by aza-Michael reaction.
• Authors of publication: Lee, Su-Jeong; Ahn, Jun-Gi; Seo, Jihwan; Ha, Heun-Jong; Cho, Chang-Woo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 48
• Pages of publication: 9477 - 9486
• a: 11.1159 ± 0.0003 Å
• b: 11.1159 ± 0.0003 Å
• c: 18.9404 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2340.34 ± 0.17 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.1324
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.2077
• Weighted residual factors for all reflections included in the refinement: 0.2452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No