3-({[(1-Phenylethyl)sulfanyl]methanethioyl}sulfanyl)propanoic acid
Kannan, M.; Ramkumar, V.; Dhamodharan, R.; Acta Crystallographica Section E 67 (2011) o3352–; doi:10.1107/S1600536811046873

data_2232707
_publ_section_title
;
 3-({[(1-Phenylethyl)sulfanyl]methanethioyl}sulfanyl)propanoic acid
;
_journal_coeditor_code           HB6480
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3352
_journal_paper_doi               10.1107/S1600536811046873
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H14 O2 S3'
_chemical_formula_moiety         'C12 H14 O2 S3'
_chemical_formula_sum            'C12 H14 O2 S3'
_chemical_formula_weight         286.41
_chemical_name_systematic
;
3-({[(1-Phenylethyl)sulfanyl]methanethioyl}sulfanyl)propanoic acid
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.039(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6280(8)
_cell_length_b                   10.2908(5)
_cell_length_c                   10.7299(5)
_cell_measurement_reflns_used    4284
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      2.56
_cell_volume                     1384.77(13)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9109
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.8938
_exptl_absorpt_correction_T_min  0.8105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         3020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0372P)^2^+0.5628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                2224
_reflns_number_total             3020
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6480.cif
_cod_data_source_block           I
_cod_original_cell_volume        1384.77(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232707
_cod_database_fobs_code          2232707