4-[5-(4-Fluorophenyl)-3-isopropylisoxazol-4-yl]pyridine
Christian Peifer; Mohammed Abadleh; Schollmeyer, Dieter; Stefan Laufer; Acta Crystallographica Section E 62 (2006) o3647–o3649; doi:10.1107/S1600536806029448

data_2210141
_publ_section_title
;
 4-[5-(4-Fluorophenyl)-3-isopropylisoxazol-4-yl]pyridine
;
_journal_coeditor_code           CF2048
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3647
_journal_page_last               o3649
_journal_paper_doi               10.1107/S1600536806029448
_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          438
_chemical_name_common
;
4-[5-(4-fluorophenyl)-3-isopropylisoxazol-4-yl]pyridine
;
_chemical_name_systematic
;
4-[5-(4-Fluorophenyl)-3-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                 105.475(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.1426(10)
_cell_length_b                   11.8646(9)
_cell_length_c                   17.8516(13)
_cell_measurement_reflns_used    3921
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     2886.8(4)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_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      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1298
_diffrn_reflns_av_sigmaI/netI    0.1018
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11215
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         2.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.886
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0558
_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^)+(0.076P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1330
_refine_ls_wR_factor_ref         0.1505
_reflns_number_gt                1995
_reflns_number_total             3556
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2048.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2210141
_cod_database_fobs_code          2210141