<i>N</i>-[(5-Chloro-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)carbonyl]-<i>N</i>'-(4-hydroxyphenyl)thiourea
Du, Haitang; Du, Haijun; An, Ying; Li, Shengnan; Acta Crystallographica Section E 64 (2008) o1404–; doi:10.1107/S1600536808019417

data_2219002
_publ_section_title
<i>N</i>-[(5-Chloro-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)carbonyl]-<i>N</i>'-(4-hydroxyphenyl)thiourea
_journal_coeditor_code           GK2153
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1404
_journal_paper_doi               10.1107/S1600536808019417
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C18 H15 Cl N4 O2 S'
_chemical_formula_moiety         'C18 H15 Cl N4 O2 S'
_chemical_formula_sum            'C18 H15 Cl N4 O2 S'
_chemical_formula_weight         386.85
_chemical_melting_point          456
_chemical_name_systematic
;
<i>N</i>-[(5-Chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)carbonyl]-
<i>N</i>'-(4-hydroxyphenyl)thiourea
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.936(4)
_cell_angle_beta                 105.817(4)
_cell_angle_gamma                106.042(4)
_cell_formula_units_Z            2
_cell_length_a                   8.572(2)
_cell_length_b                   10.429(2)
_cell_length_c                   11.170(2)
_cell_measurement_reflns_used    1626
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.63
_cell_volume                     889.6(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -10
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_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_T_max  0.9328
_exptl_absorpt_correction_T_min  0.9138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             400
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_exptl_crystal_size_mid          0.24
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_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^)+(0.0601P)^2^+0.0911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                2160
_reflns_number_total             3118
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2153.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        889.5(3)
_cod_database_code               2219002
_cod_database_fobs_code          2219002