3-(4-Chlorophenyl)-5-(4-ethoxyphenyl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide ethanol monosolvate
Quah, Ching Kheng; Fun, Hoong-Kun; Suwunwong, Thitipone; Boonnak, Nawong; Chantrapromma, Suchada; Acta Crystallographica Section E 69 (2013) o464–o465; doi:10.1107/S1600536813005369

data_2237695
_publ_section_title
;
 3-(4-Chlorophenyl)-5-(4-ethoxyphenyl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
 ethanol monosolvate
;
_journal_coeditor_code           RZ5045
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o464
_journal_page_last               o465
_journal_paper_doi               10.1107/S1600536813005369
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C18 H18 Cl N3 O S, C2 H6 O'
_chemical_formula_moiety         'C18 H18 Cl N3 O S, C2 H6 O'
_chemical_formula_sum            'C20 H24 Cl N3 O2 S'
_chemical_formula_weight         405.94
_chemical_melting_point_gt       406
_chemical_melting_point_lt       407
_chemical_name_systematic
'3-(4-Chlorophenyl)-5-(4-ethoxyphenyl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide ethanol monosolvate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.0820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3145(4)
_cell_length_b                   25.3673(12)
_cell_length_c                   9.5565(5)
_cell_measurement_reflns_used    3514
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.61
_cell_volume                     2045.12(17)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17996
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_T_max  0.9293
_exptl_absorpt_correction_T_min  0.8642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+1.0598P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                3228
_reflns_number_total             3514
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz5045.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237695
_cod_database_fobs_code          2237695