4-[3-(4-Fluorophenyl)quinoxalin-2-yl]-<i>N</i>-isopropylpyridin-2-amine
Koch, Pierre; Schollmeyer, Dieter; Laufer, Stefan; Acta Crystallographica Section E 65 (2009) o1344–; doi:10.1107/S1600536809018285

data_2221940
_publ_section_title
;
 4-[3-(4-Fluorophenyl)quinoxalin-2-yl]-<i>N</i>-isopropylpyridin-2-amine
;
_journal_coeditor_code           BT2957
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1344
_journal_paper_doi               10.1107/S1600536809018285
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C22 H19 F N4'
_chemical_formula_moiety         'C22 H19 F N4'
_chemical_formula_sum            'C22 H19 F N4'
_chemical_formula_weight         358.41
_chemical_name_systematic
;
4-[3-(4-Fluorophenyl)quinoxalin-2-yl]-<i>N</i>-isopropylpyridin-2-amine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.114(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.230(9)
_cell_length_b                   5.386(3)
_cell_length_c                   19.123(10)
_cell_measurement_reflns_used    934
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.5
_cell_measurement_theta_min      2.2
_cell_volume                     1764.5(16)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2357
_diffrn_reflns_av_sigmaI/netI    0.3144
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20392
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.221
_refine_ls_extinction_coef       0.0111(10)
_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   0.737
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.737
_refine_ls_R_factor_all          0.2324
_refine_ls_R_factor_gt           0.0493
_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^)+(0.03P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0867
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                1201
_reflns_number_total             4217
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2957.cif
_cod_data_source_block           I
_cod_original_cell_volume        1764.4(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2221940
_cod_database_fobs_code          2221940