4-[3-(4-Fluorophenyl)-5-isopropylisoxazol-4-yl]pyridine
Christian Peifer; Mohammed Abadleh; Schollmeyer, Dieter; Stefan Laufer; Acta Crystallographica Section E 62 (2006) o3707–o3709; doi:10.1107/S1600536806030467

data_2210143
_publ_section_title
;
 4-[3-(4-Fluorophenyl)-5-isopropylisoxazol-4-yl]pyridine
;
_journal_coeditor_code           CF2051
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3707
_journal_page_last               o3709
_journal_paper_doi               10.1107/S1600536806030467
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C17 H15 F N2 O'
_chemical_formula_moiety         'C17 H15 F N2 O'
_chemical_formula_sum            'C17 H15 F N2 O'
_chemical_formula_weight         282.31
_chemical_melting_point          147
_chemical_name_common
4-[3-(4-fluorophenyl)-5-isopropylisoxazol-4-yl]pyridine
_chemical_name_systematic
;
4-[3-(4-fluorophenyl)-5-isopropylisoxazol-4-yl]pyridine
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 110.838(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.490(2)
_cell_length_b                   11.4393(9)
_cell_length_c                   17.878(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      46
_cell_measurement_theta_min      35
_cell_volume                     2960.7(7)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'CORINC (Dr\"ager et al., 1971)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2894
_diffrn_reflns_theta_full        69.92
_diffrn_reflns_theta_max         69.92
_diffrn_reflns_theta_min         4.93
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   '(CORINC; Dr\"ager et al., 1971)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.243
_refine_ls_extinction_coef       0.0047(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2797
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0660
_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^)+(0.1116P)^2^+1.374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1818
_refine_ls_wR_factor_ref         0.1979
_reflns_number_gt                2167
_reflns_number_total             2797
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2051.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2210143
_cod_database_fobs_code          2210143