Information card for entry 7215923

Structure parameters

• Formula: C23 H34 N6 O10 S2
• Calculated formula: C23 H34 N6 O10 S2
• SMILES: S1C[C@@H](n2c(=O)nc(cc2)N)O[C@H]1CO.S1[C@@H](O[C@H](n2c(=O)nc(N)cc2)C1)CO.OC(=O)CCCCCC(=O)O
• 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: 6.944 ± 0.0007 Å
• b: 28.891 ± 0.003 Å
• c: 6.9559 ± 0.0008 Å
• α: 90°
• β: 95.357 ± 0.004°
• γ: 90°
• Cell volume: 1389.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No