<i>N</i>-(3,4-Difluorophenyl)-<i>N</i>'-(2,5-dimethoxyphenyl)urea
Choi, Hyeong; Han, Byung Hee; Lee, Taewoo; Kang, Sung Kwon; Sung, Chang Keun; Acta Crystallographica Section E 66 (2010) o2320–; doi:10.1107/S1600536810032095

data_2227163
_publ_section_title
;
 <i>N</i>-(3,4-Difluorophenyl)-<i>N</i>'-(2,5-dimethoxyphenyl)urea
;
_journal_coeditor_code           BH2300
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2320
_journal_paper_doi               10.1107/S1600536810032095
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H14 F2 N2 O3'
_chemical_formula_moiety         'C15 H14 F2 N2 O3'
_chemical_formula_sum            'C15 H14 F2 N2 O3'
_chemical_formula_weight         308.28
_chemical_melting_point          454
_chemical_name_systematic
;
<i>N</i>-(3,4-Difluorophenyl)-<i>N</i>'-(2,5-dimethoxyphenyl)urea
;
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.990(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.209(2)
_cell_length_b                   12.0887(18)
_cell_length_c                   9.0740(12)
_cell_measurement_reflns_used    398
_cell_measurement_temperature    174(2)
_cell_measurement_theta_max      18.55
_cell_measurement_theta_min      2.98
_cell_volume                     1399.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      174(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1199
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            10104
_diffrn_reflns_theta_full        25.3
_diffrn_reflns_theta_max         25.3
_diffrn_reflns_theta_min         1.6
_exptl_absorpt_coefficient_mu    0.12
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2433
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0573P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                1211
_reflns_number_total             2433
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2300.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227163
_cod_database_fobs_code          2227163