Lamivudine hemihydrate
Bhattacharya, Abir; Roy, Bhairab Nath; Singh, Girij Pal; Srivastava, Dhananjai; Mukherjee, Alok K.; Acta Crystallographica Section C 66 (2010) o329–o333; doi:10.1107/S0108270110020317

data_2017721
_publ_section_title
;
 Lamivudine hemihydrate
;
_journal_coeditor_code           LN3144
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o329
_journal_page_last               o333
_journal_paper_doi               10.1107/S0108270110020317
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C8 H11 N3 O3 S , 0.5H2 O'
_chemical_formula_moiety         'C8 H11 N3 O3 S , 0.5H2 O'
_chemical_formula_sum            'C8 H12 N3 O3.5 S'
_chemical_formula_weight         238.27
_chemical_name_common            'Lamivudine hemihydrate'
_chemical_name_systematic
;
<i>cis</i>-4-amino-1-(2-hydroxymethyl-1,3-oxathiolan-5-yl)pyrimidin-
2(1<i>H</i>)-one hemihydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.3290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.5729(4)
_cell_length_b                   11.2385(4)
_cell_length_c                   16.0232(6)
_cell_measurement_reflns_used    1512
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.24
_cell_volume                     2078.06(13)
_computing_cell_refinement
;
APEX2 (Bruker, 2007) and SAINT (Bruker, 2007)
;
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction
;
SAINT (Bruker, 2007) and XPREP (Bruker, 2007)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28475
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.243
_refine_ls_abs_structure_details 'Flack (1983), with 4338 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         9309
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0415P)^2^+0.2602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                8846
_reflns_number_total             9309
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln3144.cif
_cod_data_source_block           III
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C8 H12 N3 O3.50 S'
_cod_database_code               2017721
_cod_database_fobs_code          2017721