4,6-Dimethoxy-2-(methylsulfanyl)pyrimidine–4-hydroxybenzoic acid (1/1)
Thanigaimani, Kaliyaperumal; Farhadikoutenaei, Abbas; Arshad, Suhana; Razak, Ibrahim Abdul; Balasubramani, Kasthuri; Acta Crystallographica Section E 68 (2012) o3415–o3416; doi:10.1107/S1600536812046338

data_2236932
_publ_section_title
;
 4,6-Dimethoxy-2-(methylsulfanyl)pyrimidine--4-hydroxybenzoic acid (1/1)
;
_journal_coeditor_code           IS5216
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3415
_journal_page_last               o3416
_journal_paper_doi               10.1107/S1600536812046338
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C7 H10 N2 O2 S, C7 H6 O3'
_chemical_formula_moiety         'C7 H10 N2 O2 S, C7 H6 O3'
_chemical_formula_sum            'C14 H16 N2 O5 S'
_chemical_formula_weight         324.35
_chemical_name_systematic
;
4,6-Dimethoxy-2-(methylsulfanyl)pyrimidine--4-hydroxybenzoic acid (1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.419(2)
_cell_angle_beta                 83.381(2)
_cell_angle_gamma                89.209(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9923(5)
_cell_length_b                   10.2887(8)
_cell_length_c                   10.7578(8)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      32.59
_cell_measurement_theta_min      2.49
_cell_volume                     750.27(10)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13682
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_T_max  0.9468
_exptl_absorpt_correction_T_min  0.9007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3393
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0508P)^2^+0.2589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                3105
_reflns_number_total             3393
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5216.cif
_cod_data_source_block           I
_cod_database_code               2236932
_cod_database_fobs_code          2236932