<i>rac</i>-3-(5-Amino-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-2-phenylthiazolidin-4-one: sheets built from N—H···N and C—H···π(arene) hydrogen bonds
Low, John N.; Cobo, Justo; Insuasty, Braulio; Orozco, Fabián; Glidewell, Christopher; Acta Crystallographica Section C 60 (2004) o486–o488; doi:10.1107/S0108270104011540

data_2014228
_publ_section_title
;<i>rac</i>-3-(5-Amino-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-2-phenylthiazolidin-4-one:
 sheets built from N---H&#x00B7;&#x00B7;&#x00B7;N and
 C---H&#x00B7;&#x00B7;&#x00B7;\p(arene) hydrogen bonds
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o486
_journal_page_last               o488
_journal_paper_doi               10.1107/S0108270104011540
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C19 H18 N4 O S'
_chemical_formula_moiety         'C19 H18 N4 O S'
_chemical_formula_sum            'C19 H18 N4 O S'
_chemical_formula_weight         350.44
_chemical_name_systematic
;
rac-3-(5-Amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)-2-phenyl-thiazolidin-4-one
;
_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
_cell_angle_alpha                79.993(2)
_cell_angle_beta                 83.3490(14)
_cell_angle_gamma                89.852(2)
_cell_formula_units_Z            4
_cell_length_a                   10.7937(4)
_cell_length_b                   11.3989(2)
_cell_length_c                   14.2448(5)
_cell_measurement_reflns_used    7923
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      2.94
_cell_volume                     1714.07(9)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and  PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'OSCAIL and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'OSCAIL (McArdle, 2003) and SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1540
_diffrn_reflns_av_sigmaI/netI    0.0953
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7923
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.630
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0822P)^2^+0.9869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.1836
_reflns_number_gt                5732
_reflns_number_total             7923
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1731.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 
;
_cod_database_code               2014228
_cod_database_fobs_code          2014228