Novel pharmaceutical salts of albendazole
Bolla, Geetha; Nangia, Ashwini; CrystEngComm 20 (2018) 6394–; doi:10.1039/C8CE01311J

data_7231517
_publ_section_title
;
 Novel pharmaceutical salts of albendazole
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              6394
_journal_paper_doi               10.1039/C8CE01311J
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C12 H12 N3 O2 S, C2 H O4, H2 O'
_chemical_formula_sum            'C14 H15 N3 O7 S'
_chemical_formula_weight         369.35
_chemical_melting_point          411
_chemical_name_common            ABZ-OAH
_chemical_name_systematic        'Albendazole oxalic acid hydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-04-05 deposited with the CCDC.
2018-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.925(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2659(7)
_cell_length_b                   28.337(4)
_cell_length_c                   11.2029(15)
_cell_measurement_reflns_used    6197
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.32
_cell_volume                     1667.8(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15227
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         1.437
_exptl_absorpt_coefficient_mu    0.237
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       Plate
_exptl_crystal_F_000             768
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.326
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.326
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0502P)^2^+3.5220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1598
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2755
_reflns_number_total             2841
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01311j2.cif
_cod_data_source_block           ABZ-OAH
_cod_depositor_comments
'Adding full bibliography for 7231513--7231518.cif.'
_cod_database_code               7231517
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              29127