#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005298.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2005298
_journal_name_full 'Acta Crystallographica Section C'
_journal_year       1996
_journal_volume 52
_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        'C13 H11 N3 O3 S1, C1 H4 O1'
_chemical_formula_moiety        'C14 H15 N3 O4 S1'
_chemical_formula_sum            'C14 H15 N3 O4 S'
_[local]_cod_chemical_formula_sum_orig 'C14 H15 N3 O4 S1'
_chemical_formula_weight        321.35
_symmetry_cell_setting          monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
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'
_cell_length_a                  17.124(2)
_cell_length_b                  5.7739(9)
_cell_length_c                  15.34(1)
_cell_angle_alpha               90
_cell_angle_beta                91.20(2)
_cell_angle_gamma               90
_cell_volume                    1516(1)
_cell_formula_units_Z           4
_exptl_crystal_density_diffrn   1.408
_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              .65670(4)       .1720(1)        .34944(5)       4.31(3)
O1              .7867(1)        .1385(4)        .4827(1)        5.2(1)
O2              1.0456(1)       .2149(4)        .4356(1)        5.6(1)
O3              .8776(1)        .7482(4)        .3266(1)        5.9(1)
O4              .9212(1)        1.1215(4)       .2288(1)        6.2(1)
N1              .8287(1)        .4607(4)        .4111(1)        4.1(1)
N2              .9166(1)        .1819(4)        .4641(1)        4.4(1)
N3              .9616(1)        .4831(4)        .3809(1)        4.3(1)
C1              .8395(2)        .2529(5)        .4542(2)        4.3(1)
C2              .9788(2)        .2886(5)        .4268(2)        4.3(1)
C3              .8885(2)        .5753(5)        .3695(2)        4.3(1)
C4              .7491(2)        .5632(5)        .4027(2)        4.4(1)
C5              .6992(1)        .4417(5)        .3337(2)        4.0(1)
C6              .6811(2)        .5358(5)        .2552(2)        3.9(1)
C7              .6289(2)        .3902(5)        .2036(2)        4.0(1)
C8              .5946(2)        .4296(5)        .1214(2)        4.9(1)
C9              .5439(2)        .2703(6)        .0862(2)        5.3(2)
C10             .5261(2)        .0674(5)        .1309(2)        4.8(1)
C11             .5592(2)        .0241(5)        .2115(2)        4.3(1)
C12             .6103(1)        .1851(4)        .2477(2)        3.9(1)
C13             .7102(2)        .5922(6)        .4890(2)        5.7(2)
C14             .8501(2)        1.1727(8)       .1869(3)        8.4(2)
H1              .7579           .7178           .3799           4.7
H2              .7017           .6798           .2341           4.1
H3              .6053           .5697           .0899           5.3
H4              .5204           .3011           .0296           6
H5              .4905           -0.0422         .1037           5.4
H6              .5459           -0.1151         .2433           4.7
H7              .7031           .4449           .517            6.3
H8              .6588           .6609           .4816           6.3
H9              .7396           .6893           .5281           6.3
H10             .8573           1.2858          .1413           8.8
H11             .8129           1.2335          .2262           8.8
H12             .8276           1.037           .1595           8.8
H13             .9262           .0437           .5028           5.1
H14             1.0061          .5578           .3374           4.9
H15             .9122           .9694           .2648           7.1
_cod_database_code 2005298