<i>N</i>-(2-Hydroxy-5-chlorophenyl)thiophenylacetamide
Tarimci, Çelik; Ercan, Filiz; Koçoḡlu, Meltem; Ören , İlkay; Acta Crystallographica Section C 54 (1998) 488–489; doi:10.1107/S010827019701545X

data_2007182
_publ_section_title
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 <i>N</i>-(2-Hydroxy-5-chlorophenyl)thiophenylacetamide
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              488
_journal_page_last               489
_journal_paper_doi               10.1107/S010827019701545X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C14 H12 Cl1 N1 O2 S1'
_chemical_formula_sum            'C14 H12 Cl N O2 S'
_chemical_formula_weight         293.76
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                85.043(7)
_cell_angle_beta                 73.879(8)
_cell_angle_gamma                82.665(7)
_cell_formula_units_Z            2
_cell_length_a                   7.4710(10)
_cell_length_b                   7.7350(10)
_cell_length_c                   12.3300(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     677.94(14)
_computing_data_collection       'CAD-4 Express Software (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'MolEN version of ORTEP'
_computing_publication_material  MolEN
_computing_structure_refinement  'LSFM in MolEN'
_computing_structure_solution    'SIMPEL in MolEN'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.008
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2542
_diffrn_reflns_theta_max         26.3
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.42
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   'empirical via \y scans (Fair, 1990)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.44
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.11
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1974
_refine_ls_R_factor_obs          .033
_refine_ls_shift/esd_max         0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = \s^2^(F) + 0.0004F^2^ + 0.50'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .043
_reflns_number_observed          1974
_reflns_number_total             2352
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            mu1319.cif
_cod_data_source_block           MELCE
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = \s^2^(F) + 0.0004F^2^ +
0.50' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = \s^2^(F) +
0.0004F^2^ + 0.50'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_formula_sum        'C14 H12 Cl1 N1 O2 S1'
_cod_database_code               2007182