Ethyl 3-(6-phenyl-4λ^4^-1,2-dithiolo[1,5-<i>b</i>][1,2,4]dithiazol-2-yl)propanoate
Marković, Rade; Rašović, Aleksandar; Steel, Peter J.; Acta Crystallographica Section E 64 (2008) o179–o179; doi:10.1107/S1600536807063209

data_2217046
_publ_section_title
;Ethyl
 3-(6-phenyl-4\l^4^-1,2-dithiolo[1,5-<i>b</i>][1,2,4]dithiazol-2-yl)propanoate
;
_journal_coeditor_code           GA2023
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o179
_journal_page_last               o179
_journal_paper_doi               10.1107/S1600536807063209
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C15 H15 N O2 S3'
_chemical_formula_moiety         'C15 H15 N O2 S3'
_chemical_formula_sum            'C15 H15 N O2 S3'
_chemical_formula_weight         337.46
_chemical_name_systematic
;
Ethyl 3-(6-phenyl-4\l^4^-1,2-dithiolo[1,5-b][1,2,4]dithiazol-2-yl)propanoate
;
_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                 91.579(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.5830(8)
_cell_length_b                   15.550(3)
_cell_length_c                   21.858(4)
_cell_measurement_reflns_used    4889
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.28
_cell_volume                     1557.1(5)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART 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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18585
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_T_max  0.9360
_exptl_absorpt_correction_T_min  0.7755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0400P)^2^+0.6000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                2496
_reflns_number_total             3154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ga2023.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217046
_cod_database_fobs_code          2217046