Methyl 3-(1,3-benzothiazol-2-yldithio)propanoate, C~11~H~11~NO~2~S~3~
Krüger, P.; Kustos, M.; Steudel, R.; Acta Crystallographica Section C 50 (1994) 767–769; doi:10.1107/S0108270193008418

data_2009733
_publ_section_title
;
 Methyl 3-(1,3-benzothiazol-2-yldithio)propanoate, C~11~H~11~NO~2~S~3~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              767
_journal_page_last               769
_journal_paper_doi               10.1107/S0108270193008418
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C11 H11 N O2 S3'
_chemical_formula_weight         285.41
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           'Cromer & Mann (1968)'
_cell_angle_alpha                90.
_cell_angle_beta                 113.60(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.310(2)
_cell_length_b                   16.473(7)
_cell_length_c                   10.320(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.6
_cell_measurement_theta_min      4.3
_cell_volume                     1294.6(9)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2839
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        <1.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  1.129
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.47
_exptl_crystal_description       flattened
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.26
_refine_ls_goodness_of_fit_obs   0.89
_refine_ls_hydrogen_treatment    ' refall for H81-H111, remaining H atoms noref'
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2151
_refine_ls_R_factor_obs          0.0422
_refine_ls_shift/esd_max         0.006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0422
_reflns_number_observed          2151
_reflns_number_total             2751
_reflns_observed_criterion       I>=2\s(I)
_cod_data_source_file            sh1057.cif
_cod_data_source_block           sh1057_structure_1_of_1
_cod_original_cell_volume        1295.0(10)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C11 H11 N1 O2 S3'
_cod_database_code               2009733