[2-Methyl-3-methylsulfanyl-1-(benzofuran-5-yl)]acetic acid
Choi, Hong Dae; Seo, Pil Ja; Kang, Byoung Won; Son, Byeng Wha; Lee, Uk; Acta Crystallographica Section E 62 (2006) o4800–o4801; doi:10.1107/S1600536806040013

data_2211201
_publ_section_title
;
 [2-Methyl-3-methylsulfanyl-1-(benzofuran-5-yl)]acetic acid
;
_journal_coeditor_code           SJ2133
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4800
_journal_page_last               o4801
_journal_paper_doi               10.1107/S1600536806040013
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C12 H12 O3 S'
_chemical_formula_moiety         'C12 H12 O3 S'
_chemical_formula_sum            'C12 H12 O3 S'
_chemical_formula_weight         236.28
_chemical_name_systematic
;
[2-Methyl-3-methylsulfanyl-1-(benzofuran-5-yl)]acetic acid
;
_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                81.9980(10)
_cell_angle_beta                 85.1200(10)
_cell_angle_gamma                85.8000(10)
_cell_formula_units_Z            2
_cell_length_a                   7.1751(5)
_cell_length_b                   8.1457(6)
_cell_length_c                   9.8533(7)
_cell_measurement_reflns_used    4078
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.53
_cell_volume                     567.11(7)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4717
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.309
_refine_ls_extinction_coef       0.091(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+0.3303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                2172
_reflns_number_total             2309
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2133.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -p_1
_cod_database_code               2211201
_cod_database_fobs_code          2211201