Crystal structure of ethyl 3-anilino-2-{[bis(methylsulfanyl)methylidene]amino}-3-oxopropanoate
López-Rodríguez, A. Kémish; Lira-Rocha, Alfonso; Flores-Alamo, Marcos; Acta Crystallographica Section E 70 (2014) o930–o931; doi:10.1107/S1600536814016560

data_2239843
_publ_section_title
;
 Crystal structure of ethyl
 3-anilino-2-{[bis(methylsulfanyl)methylidene]amino}-3-oxopropanoate
;
_journal_coeditor_code           BT6988
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o930
_journal_page_last               o931
_journal_paper_doi               10.1107/S1600536814016560
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C14 H18 N2 O3 S2'
_chemical_formula_moiety         'C14 H18 N2 O3 S2'
_chemical_formula_sum            'C14 H18 N2 O3 S2'
_chemical_formula_weight         326.42
_chemical_name_systematic
;
Ethyl 3-anilino-2-{[bis(methylsulfanyl)methylidene]amino}-3-oxopropanoate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                101.377(12)
_cell_angle_beta                 102.102(10)
_cell_angle_gamma                104.457(13)
_cell_formula_units_Z            2
_cell_length_a                   8.5298(11)
_cell_length_b                   9.1422(16)
_cell_length_c                   11.0268(13)
_cell_measurement_reflns_used    2290
_cell_measurement_temperature    145(2)
_cell_measurement_theta_max      29.3679
_cell_measurement_theta_min      3.5587
_cell_volume                     785.3(2)
_computing_cell_refinement
;
<i>CrysAlis CCD</i> (Agilent, 2012)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_reduction
;
<i>CrysAlis RED</i> (Agilent, 2012)
;
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      145(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_device_type  'Agilent Xcalibur Atlas Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5879
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.368
_diffrn_reflns_theta_min         3.559
_exptl_absorpt_coefficient_mu    0.35
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(<i>CrysAlis RED</i>; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.355
_refine_ls_extinction_coef       0.033(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3625
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0448P)^2^+0.1551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                3022
_reflns_number_total             3625
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6988sup1.cif
_cod_data_source_block           I
_cod_database_code               2239843
_cod_database_fobs_code          2239843
_shelx_res_checksum              87444