4-(2-Hydroxyphenyl)-3,5-dithiaheptanedioic acid
Ravichandran, K.; Manikannan, R.; Muthusubramanian, S.; Ramesh, P.; Ponnuswamy, M. N.; Acta Crystallographica Section E 69 (2013) o893–; doi:10.1107/S1600536813012737

data_2237773
_publ_section_title
;
 4-(2-Hydroxyphenyl)-3,5-dithiaheptanedioic acid
;
_journal_coeditor_code           BT6906
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o893
_journal_paper_doi               10.1107/S1600536813012737
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C11 H12 O5 S2'
_chemical_formula_moiety         'C11 H12 O5 S2'
_chemical_formula_sum            'C11 H12 O5 S2'
_chemical_formula_weight         288.33
_chemical_name_common
;
({[(Carboxymethyl)sulfanyl](2-hydroxyphenyl)methyl}sulfanyl)acetic acid
;
_chemical_name_systematic
;
4-(2-Hydroxyphenyl)-3,5-dithiaheptanedioic 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                101.094(2)
_cell_angle_beta                 99.1290(10)
_cell_angle_gamma                102.390(2)
_cell_formula_units_Z            2
_cell_length_a                   7.24650(10)
_cell_length_b                   7.65330(10)
_cell_length_c                   12.0141(2)
_cell_measurement_reflns_used    1918
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.80
_cell_volume                     624.568(18)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2008)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2008)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2008)'
_computing_molecular_graphics    '<i>ORTEP-3</i> for Windows (Farrugia, 2012)'
_computing_publication_material
'<i>SHELXL97</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\w and \f 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  0.0077
_diffrn_reflns_av_sigmaI/netI    0.0136
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2746
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2008)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+0.2534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                1918
_reflns_number_total             2180
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6906.cif
_cod_data_source_block           I
_cod_original_cell_volume        624.568(16)
_cod_database_code               2237773
_cod_database_fobs_code          2237773