data_2005297
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume                 C52
_journal_page_first             2032
_journal_page_last              2035
_publ_section_title
;
N-[1-(2-Benzo[b]thienyl)ethyl]-N'-carbamoylurea and
1-[1-(2-Benzo[b]thienyl)ethyl][1,3,5]triazine-2,4,6-trione Methanol Solvate
;
_chemical_formula_iupac        'C12 H13 N3 O2 S1'
_chemical_formula_moiety        'C12 H13 N3 O2 S1'
_chemical_formula_sum          'C12 H13 N3 O2 S1'
_chemical_formula_weight        263.31
_symmetry_cell_setting          monoclinic
loop_
_symmetry_equiv_pos_as_xyz
        x,y,z
        x,1/2-y,1/2+z
        '-x,-y,-z'
        '-x,1/2+y,1/2-z'
_symmetry_space_group_name_H-M  'P 21/c'
_cell_length_a                  11.916(3)
_cell_length_b                  6.132(1)
_cell_length_c                  17.832(3)
_cell_angle_alpha               90
_cell_angle_beta                101.88(1)
_cell_angle_gamma               90
_cell_volume                    1275.1(4)
_cell_formula_units_Z           4
_exptl_crystal_density_diffrn   1.371
_cell_measurement_temperature   298
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
S1              .3811(3)        .1201(6)        .3512(3)        4.4(1)
S1B             .4840(5)        -0.3178(8)      .4111(4)        4.7(2)
O1              .1068(2)        -.0573(4)       .2771(1)        4.6(1)
O2              .0711(2)        .2696(4)        .4728(1)        5.0(1)
N1              .1788(2)        -.0288(5)       .4048(1)        3.9(1)
N2              .0373(2)        .2054(5)        .3431(1)        4.2(1)
N3              -.0424(2)       .4988(5)        .3910(1)        4.8(1)
C1              .3729(3)        -0.1341(6)      .3916(2)        3.6(1)
C2              .474(1)         -0.239(2)       .399(1)         5.3(6)
C2B             .402(2)         .046(3)         .360(1)         5.9(9)
C3              .5666(3)        -0.1322(6)      .3739(2)        4.4(2)
C4              .6790(3)        -0.1831(7)      .3693(2)        6.3(2)
C5              .7409(3)        -.0375(8)       .3372(3)        6.9(2)
C6              .6949(4)        .1589(8)        .3093(2)        5.9(2)
C7              .5847(3)        .2146(6)        .3133(2)        5.1(2)
C8              .5202(3)        .0684(6)        .3458(2)        4.1(2)
C9              .2589(3)        -0.2091(6)      .4080(2)        4.0(2)
C10             .2739(3)        -0.3234(7)      .4836(2)        6.2(2)
C11             .1094(2)        .0305(6)        .3399(2)        3.7(1)
C12             .0240(3)        .3241(6)        .4069(2)        4.0(2)
H1              .712            -0.3169         .3892           7.6
H2              .8176           -0.0722         .3344           8.3
H3              .7406           .2578           .2869           7
H4              .5535           .3511           .2937           6.2
H5              .2272           -0.3107         .3695           4.8
H6              .2019           -0.3782         .49             7.2
H7              .3268           -0.4391         .4859           7.2
H8              .3018           -0.2219         .5239           7.2
H9              .1733           .0543           .4558           4.9
H10             -0.0084         .2399           .2948           4.9
H11             -0.0782         .5402           .3428           5.7
H12             -0.0573         .5919           .4294           5.7
H13             .4826           -0.3865         .4208           5.8
H13B            .3459           .1634           .3473           6