1,3-Bis(2-methylphenyl)-2-(4-morpholino)isothiourea
Sudha, L.; Selvan, J. S.; Subramanian, K.; Steiner, Th.; Koellner, G.; Srinivasan, N.; Ramdas, K.; Acta Crystallographica Section C 52 (1996) 2047–2049; doi:10.1107/S0108270196002429

data_2005262
_publ_section_title
;
 1,3-Bis(2-methylphenyl)-2-(4-morpholino)isothiourea
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2047
_journal_page_last               2049
_journal_paper_doi               10.1107/S0108270196002429
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C19 H23 N3 O1 S1'
_chemical_formula_sum            'C19 H23 N3 O S'
_chemical_formula_weight         341.5
_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'
_atom_type_scat_source           'SHELXL93 (Sheldrick, 1993)'
_cell_angle_alpha                90
_cell_angle_beta                 112.32(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.773(3)
_cell_length_b                   11.408(1)
_cell_length_c                   14.830(3)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    298
_cell_measurement_theta_max      48
_cell_measurement_theta_min      22
_cell_volume                     1842.5(7)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2850
_diffrn_reflns_theta_max         59.9
_diffrn_standards_decay_%        12
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.63
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.23
_exptl_crystal_density_meas      1.25
_exptl_crystal_density_method    'flotation in KI/water solution'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.138
_refine_ls_goodness_of_fit_obs   1.138
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     309
_refine_ls_number_reflns         2727
_refine_ls_R_factor_obs          0.058
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
w = 1/[\s^2^(F~o~^2^) + (0.0932P)^2^ + 0.1615P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.175
_refine_ls_wR_factor_obs         0.141
_reflns_number_observed          2683
_reflns_number_total             2727
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ka1178.cif
_cod_data_source_block           ka1178a
_cod_original_cell_volume        1842.5(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C19 H23 N3 O1 S1'
_cod_database_code               2005262