Crystal structure of 1,1-dimethyl-3-(4-methoxyphenyl)urea, C10H14N2O2
El-Hiti, Gamal A.; Smith, Keith; Alshammari, Mohammed B.; Hegazy, Amany S.; Kariuki, Benson M.; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 279–281; doi:10.1515/ncrs-2016-0238

data_8106510
_publ_section_title
;
 Crystal structure of 1,1-dimethyl-3-(4-methoxyphenyl)urea, C10H14N2O2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              279
_journal_page_last               281
_journal_paper_doi               10.1515/ncrs-2016-0238
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C10 H14 N2 O2'
_chemical_formula_sum            'C10 H14 N2 O2'
_chemical_formula_weight         194.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 91.032(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9185(12)
_cell_length_b                   7.7243(6)
_cell_length_c                   9.2229(5)
_cell_measurement_reflns_used    1358
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7680
_cell_measurement_theta_min      5.2420
_cell_volume                     1062.63(13)
_computing_cell_refinement       'CrysAlis PRO [17]'
_computing_data_collection       'CrysAlis PRO [17]'
_computing_data_reduction        'CrysAlis PRO [17]'
_computing_molecular_graphics    'Windows [19]'
_computing_publication_material  'WinGX [19] and CHEMDRAW Ultra [20]'
_computing_structure_refinement  'SHELXL2013 [18]'
_computing_structure_solution    'SHELXL2013 [18]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5082
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.599
_diffrn_reflns_theta_min         3.687
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.987
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.119
_refine_diff_density_rms         0.030
_refine_ls_extinction_coef       0.014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0605
_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^)+(0.0562P)^2^+0.3032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1590
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1512
_reflns_number_total             2534
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2016-0238_suppl.cif
_cod_data_source_block           bmk1544
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8106510
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.993
_shelxl_version_number           2013-4
_shelx_res_checksum              19762
_shelx_hkl_checksum              87655