1-Acetyl-5-(4-fluorophenyl)-3-(4-nitrophenyl)-2-pyrazoline
Huan-Mei Guo; Acta Crystallographica Section E 63 (2007) o3179–o3179; doi:10.1107/S1600536807027833

data_2214316
_publ_section_title
;
 1-Acetyl-5-(4-fluorophenyl)-3-(4-nitrophenyl)-2-pyrazoline
;
_journal_coeditor_code           LH2419
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3179
_journal_page_last               o3179
_journal_paper_doi               10.1107/S1600536807027833
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H14 F N3 O3'
_chemical_formula_moiety         'C17 H14 F N3 O3'
_chemical_formula_sum            'C17 H14 F N3 O3'
_chemical_formula_weight         327.31
_chemical_name_systematic
;
1-Acetyl-5-(4-fluorophenyl)-3-(4-nitrophenyl)-2-pyrazoline
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.387(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.7992(11)
_cell_length_b                   16.661(3)
_cell_length_c                   16.056(3)
_cell_measurement_reflns_used    3251
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.617
_cell_measurement_theta_min      2.445
_cell_volume                     1530.6(5)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7736
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.055P)^2^+0.2585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                2326
_reflns_number_total             2826
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2419.cif
_cod_data_source_block           I
_cod_original_cell_volume        1530.5(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214316
_cod_database_fobs_code          2214316