Salts of the anti-HIV drug lamivudine with phthalic and salicylic acids
Capeletti da Silva, Cameron; Coelho, Renan Rezende; de Lima Cirqueira, Marilia; Campos de Melo, Ariane Carla; Landre Rosa, Iara Maria; Ellena, Javier; Martins, Felipe Terra; CrystEngComm 14 (2012) 4562–; doi:10.1039/c2ce25386k

data_7214993
_publ_section_title
;
 Salts of the anti-HIV drug lamivudine with phthalic and salicylic acids
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              4562
_journal_paper_doi               10.1039/c2ce25386k
_journal_volume                  14
_journal_year                    2012
_chemical_absolute_configuration rmad
_chemical_compound_source        'Crystal Screening'
_chemical_formula_moiety         'C8 H12 N3 O3 S, C7 H5 O3, H2 O'
_chemical_formula_sum            'C15 H19 N3 O7 S'
_chemical_formula_weight         385.40
_chemical_name_common            'lamivudine salicylate monohydrate'
_chemical_name_systematic
;
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-(1H)-pyrimidin-2-one
salicylate monohydrate
;
_space_group_IT_number           4
_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
_cell_angle_alpha                90
_cell_angle_beta                 106.129(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.7246(12)
_cell_length_b                   5.2978(3)
_cell_length_c                   13.1688(9)
_cell_measurement_reflns_used    1453
_cell_measurement_temperature    107.4(2)
_cell_measurement_theta_max      65.9051
_cell_measurement_theta_min      3.4909
_cell_volume                     852.80(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      107.4(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5257
_diffrn_reflns_theta_full        66.01
_diffrn_reflns_theta_max         66.01
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    2.106
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.37
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         2024
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                1700
_reflns_number_total             2024
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2ce25386k.txt
_cod_data_source_block           LamSalicylateMonohydrate_107K
_cod_original_cell_volume        852.80(11)
_cod_database_code               7214993