Crystal structure of flufenoxuron: a benzoylurea pesticide
Jeon, Youngeun; Kang, Gihaeng; Lee, Sangjin; Kim, Tae Ho; Acta Crystallographica Section E 70 (2014) o1110–; doi:10.1107/S1600536814020649

data_2239984
_publ_section_title
;
 Crystal structure of flufenoxuron: a benzoylurea pesticide
;
_journal_coeditor_code           SU2781
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1110
_journal_paper_doi               10.1107/S1600536814020649
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C21 H11 Cl F6 N2 O3'
_chemical_formula_moiety         'C21 H11 Cl F6 N2 O3'
_chemical_formula_sum            'C21 H11 Cl F6 N2 O3'
_chemical_formula_weight         488.77
_chemical_name_systematic
1-[4-(5-chloro-\a,\a,\a-trifluoro-<i>p</i>-tolyloxy)-2-fluorophenyl]-3-(2,6-difluorobenzoyl)urea
_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           SHELXTL
_cell_angle_alpha                62.520(9)
_cell_angle_beta                 75.874(8)
_cell_angle_gamma                81.831(8)
_cell_formula_units_Z            2
_cell_length_a                   10.017(2)
_cell_length_b                   10.640(2)
_cell_length_c                   10.677(2)
_cell_measurement_reflns_used    8341
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.20
_cell_volume                     978.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2010)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14229
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  0.9256
_exptl_absorpt_correction_T_min  0.9082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+0.2919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                3324
_reflns_number_total             3822
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2781sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        978.4(4)
_cod_database_code               2239984
_cod_database_fobs_code          2239984