From Rational Design of Drug Crystals to Understanding of Nucleic Acid Structures: Lamivudine Duplex
Martins, Felipe T.; Doriguetto, Antônio C.; Ellena, Javier; Crystal Growth & Design 10 (2010) 676–; doi:10.1021/cg901103r

data_4502394
_publ_section_title
;
 From Rational Design of Drug Crystals to Understanding of Nucleic Acid
 Structures: Lamivudine Duplex
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              676
_journal_paper_doi               10.1021/cg901103r
_journal_volume                  10
_journal_year                    2010
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C75 H114 Cl2 N24 O37 S8'
_chemical_formula_weight         2271.28
_chemical_name_common            'lamivudine double strand'
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.4652(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.22190(20)
_cell_length_b                   25.60790(29)
_cell_length_c                   15.17540(20)
_cell_measurement_reflns_used    85117
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      25.350
_cell_measurement_theta_min      2.910
_cell_volume                     4903.86(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0952
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            64288
_diffrn_reflns_theta_full        25.42
_diffrn_reflns_theta_max         25.42
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
   P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst.
   (1965), 18, 1035-1038
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2380
_exptl_crystal_size_max          0.477
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.179
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.165
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1367
_refine_ls_number_reflns         17829
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1078P)^2^+0.3016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1720
_reflns_number_gt                14662
_reflns_number_total             17829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901103r_si_001.cif
_cod_data_source_block           LamivudineDuplex_lt
_cod_original_cell_volume        4903.858(112)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4502394