3,4-Dimethoxybenzaldehyde [2,8-bis(trifluoromethyl)quinolin-4-yl]hydrazone
Al-eryani, Waleed Fedl Ali; Kumari, J. Shylaja; Arunkashi, H. K.; Vepuri, Suresh Babu; Devarajegowda, H. C.; Acta Crystallographica Section E 66 (2010) o1742–; doi:10.1107/S1600536810021616

data_2226720
_publ_section_title
;
 3,4-Dimethoxybenzaldehyde
 [2,8-bis(trifluoromethyl)quinolin-4-yl]hydrazone
;
_journal_coeditor_code           WN2391
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1742
_journal_paper_doi               10.1107/S1600536810021616
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C20 H15 F6 N3 O2'
_chemical_formula_moiety         'C20 H15 F6 N3 O2'
_chemical_formula_sum            'C20 H15 F6 N3 O2'
_chemical_formula_weight         443.35
_chemical_melting_point          487
_chemical_name_systematic
;
3,4-Dimethoxybenzaldehyde [2,8-bis(trifluoromethyl)quinolin-4-yl]hydrazone
;
_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                90.1540(10)
_cell_angle_beta                 93.9510(10)
_cell_angle_gamma                96.4490(10)
_cell_formula_units_Z            2
_cell_length_a                   7.0359(6)
_cell_length_b                   8.9617(8)
_cell_length_c                   15.5315(14)
_cell_measurement_reflns_used    3756
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.29
_cell_volume                     970.75(15)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w and \f 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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9677
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.93
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         2.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.308
_refine_ls_extinction_coef       0.013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0604
_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^)+(0.0861P)^2^+0.4197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.1754
_reflns_number_gt                2951
_reflns_number_total             3756
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wn2391.cif
_cod_data_source_block           I
_cod_database_code               2226720
_cod_database_fobs_code          2226720