An omeprazole impurity
Moses Babu, J.; Vyas, K.; Prabhakar, C.; Sreenivas Rao, D.; Om Reddy, G.; Acta Crystallographica Section C 55 (1999) IUC9900162–; doi:10.1107/S0108270199098194

data_2009311
_publ_section_title
;
 An omeprazole impurity
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900162
_journal_paper_doi               10.1107/S0108270199098194
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C16 H13 N3 O2 S'
_chemical_formula_sum            'C16 H13 N3 O2 S'
_chemical_formula_weight         311.36
_chemical_name_systematic
;
8-methoxy-1,3-dimethyl-12-thioxopyrido[1',2':3,4]-
imidazo[1,2-a][1,3]benzimidazol-2(12H)-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.72(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.002(2)
_cell_length_b                   18.442(5)
_cell_length_c                   11.443(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      26.8
_cell_measurement_theta_min      20.1
_cell_volume                     1441.4(6)
_computing_cell_refinement       'MSC/AFC diffractometer control software'
_computing_data_collection       'MSC/AFC diffractometer control software'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.079
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2960
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         70.07
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        2.40
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.09
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.331
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             648.00
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.23
_refine_ls_extinction_coef       8E-7(8)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.927
_refine_ls_goodness_of_fit_ref   1.967
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2070
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.074
_refine_ls_R_factor_gt           0.059
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.0016|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.104
_refine_ls_wR_factor_ref         0.094
_reflns_number_gt                2070
_reflns_number_total             2722
_reflns_threshold_expression     I>1.9\s(I)
_cod_data_source_file            qa0184.cif
_cod_data_source_block           I
_cod_original_cell_volume        1441.5(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009311
_cod_database_fobs_code          2009311