4-(4-Methylpiperazin-1-yl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)-7-(trifluoromethyl)quinoline
Fun, Hoong-Kun; Arshad, Suhana; Garudachari, B.; Isloor, Arun M.; Satyanarayan, M. N.; Acta Crystallographica Section E 67 (2011) o3117–o3118; doi:10.1107/S1600536811044370

data_2232306
_publ_section_title
;
 4-(4-Methylpiperazin-1-yl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)-7-(trifluoromethyl)quinoline
;
_journal_coeditor_code           HB6464
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3117
_journal_page_last               o3118
_journal_paper_doi               10.1107/S1600536811044370
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C23 H20 F3 N5 O'
_chemical_formula_moiety         'C23 H20 F3 N5 O'
_chemical_formula_sum            'C23 H20 F3 N5 O'
_chemical_formula_weight         439.44
_chemical_name_systematic
;
4-(4-Methylpiperazin-1-yl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)-
7-(trifluoromethyl)quinoline
;
_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                103.840(5)
_cell_angle_beta                 98.515(5)
_cell_angle_gamma                109.034(4)
_cell_formula_units_Z            2
_cell_length_a                   8.5065(15)
_cell_length_b                   10.2176(17)
_cell_length_c                   13.709(3)
_cell_measurement_reflns_used    4219
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.86
_cell_measurement_theta_min      2.29
_cell_volume                     1060.0(4)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEXII DUO CCD'
_diffrn_measurement_method       '\f and \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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13724
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1328P)^2^+0.1210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.2312
_reflns_number_gt                2890
_reflns_number_total             4831
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6464.cif
_cod_data_source_block           I
_cod_database_code               2232306
_cod_database_fobs_code          2232306