Information card for entry 1542530

Structure parameters

• Chemical name: 5-[2,4-Dihydroxy-5-(5-hydroxy-2,4,6-trioxo-1,3-diazinan-5-yl)-3-methoxyphenyl]-5-hydroxy-1,3-diazinane-2,4,6-trione pentahydrate
• Formula: C15 H22 N4 O16
• Calculated formula: C15 H22 N4 O16
• SMILES: Oc1c(cc(c(O)c1OC)C1(O)C(=O)NC(=O)NC1=O)C1(O)C(=O)NC(=O)NC1=O.O.O.O.O.O
• Title of publication: 5-[2,4-Dihydroxy-5-(5-hydroxy-2,4,6-trioxo-3,5-dihydro-1<i>H</i>-pyrimidin-5-yl)-3-methoxyphenyl]-5-hydroxy-3,5-dihydro-1<i>H</i>-pyrimidine-2,4,6-trione pentahydrate
• Authors of publication: Bengiat, Ravell; Klein, Asne; Gil, Maayan; Bogoslavsky, Benny; Cohen, Shmuel; Yardeni, Guy; Zilbermann, Israel; Almog, Joseph
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 2
• Pages of publication: x160261
• a: 9.4495 ± 0.0006 Å
• b: 10.0608 ± 0.0006 Å
• c: 12.3484 ± 0.0008 Å
• α: 109.133 ± 0.001°
• β: 91.964 ± 0.001°
• γ: 106.201 ± 0.001°
• Cell volume: 1054.79 ± 0.11 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.133
• 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: Yes