Information card for entry 7150195

Structure parameters

• Common name: 2,3-benzo-1,4,7,10,13,16-hexaoxacyclooctadeca-2-ene pyrimidine-2,4(1H,3H)-dithione monohydrate
• Chemical name: 2,3-benzo-1,4,7,10,13,16-hexaoxacyclooctadeca-2-ene pyrimidine-2,4(1H,3H)-dithione monohydrate
• Formula: C20 H30 N2 O7 S2
• Calculated formula: C20 H30 N2 O7 S2
• SMILES: S=C1NC(=S)C=CN1.O1CCOCCOCCOCCOCCOc2c1cccc2.O
• Title of publication: 2,4-dithiouracil: the reproducible H-bonded structural motifs in the complexes with 18-membered crown ethers.
• Authors of publication: Wang, Wen-Jwu; Ganin, Eduard V.; Fonari, Marina S.; Simonov, Yurii A.; Bocelli, Gabriele
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 16
• Pages of publication: 3054 - 3058
• a: 7.973 ± 0.0016 Å
• b: 16.918 ± 0.003 Å
• c: 17.566 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2369.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1051
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No