Information card for entry 7230547

Structure parameters

• Common name: lamivudine duplex VI
• Formula: C36 H48 Cl6 N12 O17 S4
• Calculated formula: C36 H48 Cl6 N12 O17 S4
• Title of publication: Why lamivudine assembles into double-stranded helices in crystals: salt heterosynthon versus base-pairing homosynthon
• Authors of publication: da Silva, Cameron Capeletti; Valdo, Ana K.; do Nascimento Neto, José Antônio; Ribeiro, Leandro; Sarotti, Ariel M.; Martins, Felipe Terra
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 22
• Pages of publication: 3049
• a: 14.838 ± 0.001 Å
• b: 14.838 ± 0.001 Å
• c: 42.003 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8008.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.2581
• Residual factor for significantly intense reflections: 0.1421
• Weighted residual factors for significantly intense reflections: 0.3309
• Weighted residual factors for all reflections included in the refinement: 0.4163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.243
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No