Bifenox: methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
Jeon, Youngeun; Kim, Jineun; Cho, Seonghwa; Kim, Tae Ho; Acta Crystallographica Section E 69 (2013) o1206–; doi:10.1107/S1600536813018266

data_2238463
_publ_section_title
;
 Bifenox: methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
;
_journal_coeditor_code           ZS2269
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1206
_journal_paper_doi               10.1107/S1600536813018266
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C14 H9 Cl2 N O5'
_chemical_formula_moiety         'C14 H9 Cl2 N O5'
_chemical_formula_sum            'C14 H9 Cl2 N O5'
_chemical_formula_weight         342.12
_chemical_melting_point_gt       357
_chemical_melting_point_lt       359
_chemical_name_common            Bifenox
_chemical_name_systematic
;
Methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
;
_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                64.6010(10)
_cell_angle_beta                 68.7200(10)
_cell_angle_gamma                70.4210(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4945(7)
_cell_length_b                   9.9610(8)
_cell_length_c                   10.3969(8)
_cell_measurement_reflns_used    2834
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.32
_cell_volume                     723.48(10)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD-detector'
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5707
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  0.9544
_exptl_absorpt_correction_T_min  0.9116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0274P)^2^+0.5552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                2217
_reflns_number_total             2830
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2269.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2238463
_cod_database_fobs_code          2238463