1,1-Dimethyl-3-[4-(trifluoromethyl)phenyl]urea
El-Hiti, Gamal A.; Smith, Keith; Hegazy, Amany S.; Alshammari, Mohammed B.; Kariuki, Benson M.; IUCrData 3 (2018) x180040–; doi:10.1107/S2414314618000408

data_1548685
_publ_section_title
;
 1,1-Dimethyl-3-[4-(trifluoromethyl)phenyl]urea
;
_journal_coeditor_code           HB4201
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x180040
_journal_paper_doi               10.1107/S2414314618000408
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C10 H11 F3 N2 O'
_chemical_formula_moiety         'C10 H11 F3 N2 O'
_chemical_formula_sum            'C10 H11 F3 N2 O'
_chemical_formula_weight         232.21
_chemical_name_systematic
;
1,1-Dimethyl-3-[4-(trifluoromethyl)phenyl]urea
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.8152(3)
_cell_length_b                   10.0783(2)
_cell_length_c                   22.5120(7)
_cell_measurement_reflns_used    2946
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.8330
_cell_measurement_theta_min      3.8840
_cell_volume                     2226.90(11)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and CHEMDRAW Ultra (Cambridge Soft, 2001)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            7168
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.001
_diffrn_reflns_theta_min         3.927
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.167
_refine_ls_extinction_coef       0.0102(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2013 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2217
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0878P)^2^+0.0492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                1708
_reflns_number_total             2217
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4201sup1.cif
_cod_data_source_block           I
_cod_database_code               1548685
_cod_database_fobs_code          1548685
_shelx_estimated_absorpt_t_min   0.737
_shelx_estimated_absorpt_t_max   0.896
_shelx_hkl_checksum              87662
_shelx_res_checksum              80110
_shelxl_version_number           .2013