1-(4-Bromo-3-chlorophenyl)-3-methoxy-3-methylurea (chlorbromuron)
Black, Harrison M.; Baughman, Russell G.; Acta Crystallographica Section E 66 (2010) o2221–; doi:10.1107/S1600536810030606

data_2227277
_publ_section_title
;
 1-(4-Bromo-3-chlorophenyl)-3-methoxy-3-methylurea (chlorbromuron)
;
_journal_coeditor_code           BV2148
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2221
_journal_paper_doi               10.1107/S1600536810030606
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C9 H10 Br Cl N2 O2'
_chemical_formula_moiety         'C9 H10 Br Cl N2 O2'
_chemical_formula_sum            'C9 H10 Br Cl N2 O2'
_chemical_formula_weight         293.55
_chemical_name_common            Chlorbromuron
_chemical_name_systematic
;
1-(4-Bromo-3-chlorophenyl)-3-methoxy-3-methylurea
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.3872(7)
_cell_length_b                   9.5037(5)
_cell_length_c                   21.512(2)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15.8
_cell_measurement_theta_min      10.0
_cell_volume                     2328.0(3)
_computing_cell_refinement
;
XSCANS (Bruker, 1996)
;
_computing_data_collection
;
XSCANS (Bruker, 1996)
;
_computing_data_reduction        'XSCANS (Bruker, 1996)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL/PC (Sheldrick, 2008) and SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'Bruker P4 diffractometer'
_diffrn_measurement_method       \W
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1074
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            2643
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        1.3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.743
_exptl_absorpt_correction_T_max  0.331
_exptl_absorpt_correction_T_min  0.224
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XSHELL; Bruker, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular prism'
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.42
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.633
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1011P)^2^+0.0100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1727
_reflns_number_gt                1230
_reflns_number_total             2017
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2148.cif
_cod_data_source_block           I
_cod_database_code               2227277
_cod_database_fobs_code          2227277