5-(4-Methoxyphenyl)-3-(pyridin-2-yl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
Nonthason, Phonpawee; Suwunwong, Thitipone; Chantrapromma, Suchada; Fun, Hoong-Kun; Acta Crystallographica Section E 67 (2011) o3501–o3502; doi:10.1107/S1600536811050033

data_2232807
_publ_section_title
;
 5-(4-Methoxyphenyl)-3-(pyridin-2-yl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
;
_journal_coeditor_code           IS5010
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3501
_journal_page_last               o3502
_journal_paper_doi               10.1107/S1600536811050033
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H16 N4 O S'
_chemical_formula_moiety         'C16 H16 N4 O S'
_chemical_formula_sum            'C16 H16 N4 O S'
_chemical_formula_weight         312.40
_chemical_melting_point_gt       468
_chemical_melting_point_lt       469
_chemical_name_systematic
5-(4-Methoxyphenyl)-3-(pyridin-2-yl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
_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                107.7620(10)
_cell_angle_beta                 99.5060(10)
_cell_angle_gamma                94.3310(10)
_cell_formula_units_Z            2
_cell_length_a                   6.2434(2)
_cell_length_b                   9.9348(4)
_cell_length_c                   13.6564(6)
_cell_measurement_reflns_used    4529
_cell_measurement_temperature    297
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      1.60
_cell_volume                     788.43(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19134
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  0.9610
_exptl_absorpt_correction_T_min  0.9055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0685P)^2^+0.1373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                3927
_reflns_number_total             4529
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5010.cif
_cod_data_source_block           I
_cod_database_code               2232807
_cod_database_fobs_code          2232807