<i>N</i>-[3-Methyl-2(3<i>H</i>)-thiazolylidene]benzamide Containing a Short Intramolecular S···O Contact
Hansell, D. P.; Robinson, K. J.; Wallis, J. D.; Povey, D. C.; Acta Crystallographica Section C 52 (1996) 136–139; doi:10.1107/S0108270195011577

data_2004386
_publ_section_title
;
 <i>N</i>-[3-Methyl-2(3<i>H</i>)-thiazolylidene]benzamide Containing a
 Short Intramolecular S&#x00B7;&#x00B7;&#x00B7;O Contact
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              136
_journal_page_last               139
_journal_paper_doi               10.1107/S0108270195011577
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C11 H10 N2 O S'
_chemical_formula_moiety         'C11 H10 N2 O S'
_chemical_formula_structural     'C11 H10 N2 O S'
_chemical_formula_sum            'C11 H10 N2 O S'
_chemical_formula_weight         218.27
_chemical_melting_point          387.0(10)
_chemical_name_systematic        ?
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8.00
_cell_length_a                   8.446(3)
_cell_length_b                   23.76(8)
_cell_length_c                   10.454(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      13.1
_cell_volume                     2098(7)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (Frenz, 1983)'
_computing_molecular_graphics    'PLUTON93 (Spek, 1993)'
_computing_publication_material  'PARST (Nardelli, 1992)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2391
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        '2%, correction applied'
_diffrn_standards_interval_time  3600
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            cream
_exptl_crystal_density_diffrn    1.3823
_exptl_crystal_description       'long plates'
_exptl_crystal_F_000             912.0
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.42
_refine_ls_hydrogen_treatment    'refall, except those on C4 (riding)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         1580
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.008
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          1580
_reflns_number_total             1851
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            ha1147.cif
_cod_data_source_block           Y
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_ambient_temperature' value 'Yes' was changed to '?' - the
value is undefined or not given.

'_chemical_melting_point' value
'386-388 K' was changed to '387.0(10)' - the average value was taken
and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.001F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2097.70(11)
_cod_database_code               2004386