2-Methyl-5-(4-tolyl)-7-(trifluoromethyl)pyrazolo[1,5-<i>a</i>]pyrimidine
P. Frizzo, Clarissa; T. Campos, Patrick; R. B. Marzari, Mara; Machado, Pablo; A. P. Martins, Marcos; Acta Crystallographica Section E 64 (2008) o212–o212; doi:10.1107/S1600536807064318

data_2217374
_publ_section_title
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 2-Methyl-5-(4-tolyl)-7-(trifluoromethyl)pyrazolo[1,5-<i>a</i>]pyrimidine
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_journal_coeditor_code           XU2373
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o212
_journal_page_last               o212
_journal_paper_doi               10.1107/S1600536807064318
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C15 H12 F3 N3'
_chemical_formula_moiety         'C15 H12 F3 N3'
_chemical_formula_sum            'C15 H12 F3 N3'
_chemical_formula_weight         291.28
_chemical_melting_point          415.5(5)
_chemical_name_common            'trifluoromethyl pyrazolo pyrimidine'
_chemical_name_systematic
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2-Methyl-5-(4-tolyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
;
_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_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                110.225(3)
_cell_angle_beta                 96.808(3)
_cell_angle_gamma                99.835(3)
_cell_formula_units_Z            2
_cell_length_a                   4.8715(2)
_cell_length_b                   11.2655(5)
_cell_length_c                   13.5584(6)
_cell_measurement_reflns_used    150
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.602
_cell_measurement_theta_min      2.999
_cell_volume                     675.13(5)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'X8 APEXII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16787
_diffrn_reflns_theta_full        29.66
_diffrn_reflns_theta_max         29.66
_diffrn_reflns_theta_min         1.63
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(XPREP; Bruker, 2006)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.98
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.197
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.447
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.057
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1373P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.227
_reflns_number_gt                2200
_reflns_number_total             3757
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2373.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '415-416' was changed to '415.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '415-416' was changed to '415.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2217374
_cod_database_fobs_code          2217374