Information card for entry 7215921

Structure parameters

• Formula: C10 N3 O7.5 S
• Calculated formula: C10 N3 O7.5 S
• SMILES: O.S1C[C@@H](n2ccc([nH+]c2=O)N)O[C@H]1CO.O=C([O-])C(=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: 12.8936 ± 0.0011 Å
• b: 6.6821 ± 0.0005 Å
• c: 17.1763 ± 0.0013 Å
• α: 90°
• β: 108.031 ± 0.002°
• γ: 90°
• Cell volume: 1407.17 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 3
• Hermann-Mauguin space group symbol: P 1 2 1
• Hall space group symbol: P 2y
• Residual factor for all reflections: 0.1282
• Residual factor for significantly intense reflections: 0.1174
• Weighted residual factors for significantly intense reflections: 0.3467
• Weighted residual factors for all reflections included in the refinement: 0.3622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.687
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No