Methyl <i>N</i>-(4-Chlorophenylaminothiocarbonyl)benzimidate
Hajjem, B.; Jouini, T.; Harizi, A.; Baccar, B.; Acta Crystallographica Section C 51 (1995) 920–922; doi:10.1107/S0108270194011625

data_2003509
_publ_section_title
;
 Methyl <i>N</i>-(4-Chlorophenylaminothiocarbonyl)benzimidate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              920
_journal_page_last               922
_journal_paper_doi               10.1107/S0108270194011625
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'from methanol'
_chemical_formula_structural     C6H5-C(OCH3)N-C(NH-C6H4Cl)S
_chemical_formula_sum            'C15 H13 Cl N2 O S'
_chemical_formula_weight         304.78
_chemical_melting_point          416.15
_chemical_name_systematic
;
 Methyl N-(N'-4-chlorophenylaminothiocarbonyl) imidate
;
_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_creation_method           SHELXL
_cell_angle_alpha                73.243(9)
_cell_angle_beta                 81.924(11)
_cell_angle_gamma                83.473(11)
_cell_formula_units_Z            2
_cell_length_a                   7.3812(11)
_cell_length_b                   8.4422(9)
_cell_length_c                   12.4200(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      14
_cell_volume                     731.53(16)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus Seifert Mo tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0061
_diffrn_reflns_av_sigmaI/netI    0.0091
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3136
_diffrn_reflns_theta_max         29.88
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0.0255
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       Prism
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.529
_refine_ls_extinction_coef       0.0139(39)
_refine_ls_extinction_method
'F~c~^*^ = 1/kF~c~[1 + 0.001\cF~c~^2^\l^3^/sin(2\q)]^1/4^'
_refine_ls_goodness_of_fit_all   1.302
_refine_ls_goodness_of_fit_obs   1.348
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         2953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.302
_refine_ls_restrained_S_obs      1.348
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_obs          0.0382
_refine_ls_shift/esd_max         -0.309
_refine_ls_shift/esd_mean        0.048
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0236P)^2^ + 0.2194P] where
P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0869
_refine_ls_wR_factor_obs         0.0855
_reflns_number_observed          2693
_reflns_number_total             2953
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1022.cif
_cod_data_source_block           haj1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '143_C' was changed to '416.15' - it
was converted from degrees Celsius(C) to
Kelvins(K).

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (21
time).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (27 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        731.5(2)
_cod_database_code               2003509