<i>N</i>-[1-(2-Benzo[<i>b</i>]thienyl)ethyl]-<i>N</i>'-carbamoylurea and 1-[1-(2-Benzo[<i>b</i>]thienyl)ethyl][1,3,5]triazine-2,4,6-trione Methanol Solvate
Henry, R.; Copp, R. R.; Wong, C. F.; Acta Crystallographica Section C 52 (1996) 2032–2035; doi:10.1107/S0108270195017215

data_2005297
_publ_section_title
;
 <i>N</i>-[1-(2-Benzo[<i>b</i>]thienyl)ethyl]-<i>N</i>'-carbamoylurea
 and 1-[1-(2-Benzo[<i>b</i>]thienyl)ethyl][1,3,5]triazine-2,4,6-trione
 Methanol Solvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2032
_journal_page_last               2035
_journal_paper_doi               10.1107/S0108270195017215
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C12 H13 N3 O2 S1'
_chemical_formula_moiety         'C12 H13 N3 O2 S1'
_chemical_formula_sum            'C12 H13 N3 O2 S'
_chemical_formula_weight         263.31
_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           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 101.88(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.916(3)
_cell_length_b                   6.132(1)
_cell_length_c                   17.832(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298
_cell_measurement_theta_max      52.98
_cell_measurement_theta_min      44.90
_cell_volume                     1275.1(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction        'MSC/AFC Diffractometer Control Software'
_computing_publication_material  TEXSAN
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2205
_diffrn_reflns_theta_max         60.1
_diffrn_standards_decay_%        0.34
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.21
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type
'empirical via \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       blade
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.91
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1456
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          1456
_reflns_number_total             2096
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            sz1014.cif
_cod_data_source_block           sz1014a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H13 N3 O2 S1'
_cod_database_code               2005297