2-[5-(2-Methylphenyl)-3-(2-methylstyryl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-6-(thiophen-2-yl)-4-(trifluoromethyl)pyrimidine chloroform monosolvate
Flores, Alex Fabiani Claro; Flores, Darlene Correia; de Vicenti, Juliano Rosa; Campos, Patrick Teixeira; Acta Crystallographica Section E 70 (2014) o789–o790; doi:10.1107/S160053681401321X

data_2239663
_publ_section_title
;
 2-[5-(2-Methylphenyl)-3-(2-methylstyryl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-6-(thiophen-2-yl)-4-(trifluoromethyl)pyrimidine
 chloroform monosolvate
;
_journal_coeditor_code           ZQ2224
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o789
_journal_page_last               o790
_journal_paper_doi               10.1107/S160053681401321X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C28 H23 F3 N4 S, C H Cl3'
_chemical_formula_moiety         'C28 H23 F3 N4 S, C H Cl3'
_chemical_formula_sum            'C29 H24 Cl3 F3 N4 S'
_chemical_formula_weight         623.93
_chemical_name_common            pyrazole
_chemical_name_systematic
'2-[5-(2-Methylphenyl)-3-(2-methylstyryl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-6-(thiophen-2-yl)-4-(trifluoromethyl)pyrimidine chloroform monosolvate'
_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                100.518(2)
_cell_angle_beta                 105.863(2)
_cell_angle_gamma                100.848(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6606(3)
_cell_length_b                   11.0902(3)
_cell_length_c                   13.4230(4)
_cell_measurement_reflns_used    6263
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.076
_cell_measurement_theta_min      2.8165
_cell_volume                     1452.55(8)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '<i>\f</i> and <i>omega</i>'
_diffrn_radiation_monochromator  'Graphite monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0198
_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       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            45041
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.90235
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(XPREP; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.242
_refine_diff_density_min         -0.929
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0684
_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^)+(0.1398P)^2^+0.5025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2241
_refine_ls_wR_factor_ref         0.2419
_reflns_number_gt                4777
_reflns_number_total             6974
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zq2224sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1452.55(7)
_cod_database_code               2239663
_cod_database_fobs_code          2239663