Information card for entry 7215922

Structure parameters

• Formula: C18 H24 N6 O10 S2
• Calculated formula: C18 H24 N6 O10 S2
• SMILES: S1C[C@H](O[C@H]1CO)N1C(=O)[NH+]=C(C=C1)N.O=C([O-])C(=O)[O-].S1[C@@H](O[C@H](N2C(=O)[NH+]=C(C=C2)N)C1)CO
• Title of publication: Synthon transferability probed with IR spectroscopy: cytosine salts as models for salts of lamivudine
• Authors of publication: Chakraborty, Shaunak; Ganguly, Somnath; Desiraju, Gautam R.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 22
• Pages of publication: 4732
• a: 6.7021 ± 0.0015 Å
• b: 9.134 ± 0.002 Å
• c: 37.734 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2310 ± 0.9 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: 0.0672
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No