Information card for entry 1504315

Structure parameters

• Formula: C28 H25 N3 O5 S
• Calculated formula: C28 H25 N3 O5 S
• SMILES: c1cc(nc(=O)n1[C@@H]1CS[C@H](CO)O1)N.c1(c(ccc2ccccc12)O)c1c2ccccc2ccc1O
• Title of publication: A Novel Method for Large-Scale Synthesis of Lamivudine through Cocrystal Formation of Racemic Lamivudine with (S)-(−)-1,1′-Bi(2-naphthol) [(S)-(BINOL)]
• Authors of publication: Roy, Bhairab Nath; Singh, Girij Pal; Srivastava, Dhananjai; Jadhav, Harishchandra S.; Saini, Manmeet B.; Aher, Umesh P.
• Journal of publication: Organic Process Research & Development
• Year of publication: 2009
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 450
• a: 9.0929 ± 0.0009 Å
• b: 12.3452 ± 0.0012 Å
• c: 22.031 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2473.1 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0321
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No