1-(2-Hydroxy-2-phenylethyl)-3-(4-methoxyphenyl)urea
Choi, Hyeong; Shim, Yong Suk; Lee, Sung Chun; Kang, Sung Kwon; Sung, Chang Keun; Acta Crystallographica Section E 67 (2011) o2632–; doi:10.1107/S1600536811036464

data_2232068
_publ_section_title
;
 1-(2-Hydroxy-2-phenylethyl)-3-(4-methoxyphenyl)urea
;
_journal_coeditor_code           TK2785
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2632
_journal_paper_doi               10.1107/S1600536811036464
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H18 N2 O3'
_chemical_formula_moiety         'C16 H18 N2 O3'
_chemical_formula_sum            'C16 H18 N2 O3'
_chemical_formula_weight         286.32
_chemical_name_systematic
;
1-(2-Hydroxy-2-phenylethyl)-3-(4-methoxyphenyl)urea
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.009(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.8120(6)
_cell_length_b                   8.7659(7)
_cell_length_c                   12.1393(10)
_cell_measurement_reflns_used    4535
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.87
_cell_volume                     719.46(10)
_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 publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5017
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         1947
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0819P)^2^+0.6912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1655
_reflns_number_gt                1782
_reflns_number_total             1947
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            tk2785.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      ' P 21'
_cod_database_code               2232068
_cod_database_fobs_code          2232068