Information card for entry 7150194

Structure parameters

• Common name: cis-syn-cis (A) isomer (2,3,11,12-Dicyclohexano- 1,4,7,10,13,16-hexaoxacyclooctadecane) pyrimidine-2,4(1H,3H)-dithione monohydrate
• Chemical name: cis-syn-cis (A) isomer (2,3,11,12-Dicyclohexano-1,4,7,10,13,16-hexaoxacyclooctadecane) pyrimidine-2,4(1H,3H)-dithione monohydrate
• Formula: C24 H42 N2 O7 S2
• Calculated formula: C24 H42 N2 O7 S2
• SMILES: S=C1NC(=S)C=CN1.O1CCOCCO[C@@H]2[C@H](OCCOCCO[C@@H]3[C@H]1CCCC3)CCCC2.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: 7.988 ± 0.0016 Å
• b: 21.627 ± 0.004 Å
• c: 16.439 ± 0.003 Å
• α: 90°
• β: 93.17 ± 0.03°
• γ: 90°
• Cell volume: 2835.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2645
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 0.709
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No