#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2007429.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_2007429
loop_
_publ_author_name
' George, Mathew'
'Das, Suresh'
'Ashokan, C. V.'
'Rath, Nigam P.'
'George, M. V.'
_publ_section_title
;
2-Phenyl-3-{(1H,3H)-tetrahydropyrrolo[1,2-c]oxazol-3-ylidene}-
1-propene-1,1-dicarbonitrile  and
4-(4-Methoxyphenyl)-2,6-bis(methylthio)pyridine-3-carbonitrile
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1033
_journal_page_last               1036
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C15 H14 N2 O S2'
_chemical_formula_weight         302.40
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.026(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.598(2)
_cell_length_b                   7.5746(10)
_cell_length_c                   19.053(4)
_cell_measurement_temperature    295(2)
_cell_volume                     1490.1(4)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.348
_refine_ls_R_factor_obs          .0495
_refine_ls_wR_factor_obs         .0944
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2007429
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1 .0799(5) .0515(4) .0691(5) -.0228(4) .0365(4) -.0099(4)
S2 .0852(5) .0715(5) .0435(3) -.0132(4) .0246(3) -.0149(4)
O1 .0700(12) .0454(10) .0614(10) -.0060(9) .0357(9) .0051(9)
N1 .0446(11) .0449(12) .0398(10) -.0010(10) .0132(9) .0011(9)
N2 .076(2) .071(2) .0569(14) -.0072(14) .0188(12) -.0201(13)
C2 .0392(13) .0386(13) .0448(12) -.0010(10) .0123(10) -.0004(11)
C3 .0383(12) .0388(13) .0368(11) .0013(10) .0106(10) -.0008(10)
C4 .0357(12) .0386(13) .0386(11) .0024(10) .0094(10) .0039(10)
C5 .0464(13) .0394(13) .0405(12) -.0033(11) .0116(10) -.0038(10)
C6 .0422(13) .0476(14) .0347(11) .0023(11) .0109(10) -.0026(10)
C7 .0482(14) .0433(14) .0468(13) -.0031(12) .0163(11) -.0021(12)
C9 .0434(13) .0369(13) .0455(12) .0045(11) .0121(10) .0071(10)
C10 .0412(13) .0432(14) .0443(13) .0033(11) .0162(11) .0021(11)
C11 .0435(13) .0433(14) .0388(12) -.0057(11) .0124(10) .0041(11)
C12 .056(2) .0372(14) .0531(14) -.0011(12) .0171(12) .0028(11)
C13 .0486(14) .0387(13) .0441(12) .0011(11) .0179(11) -.0035(11)
C14 .064(2) .067(2) .062(2) -.016(2) .0242(14) .0072(15)
C15 .066(2) .060(2) .056(2) -.0033(14) .0320(14) .0030(14)
C16 .083(2) .101(2) .0461(14) -.006(2) .0318(15) -.002(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
S1 .07935(8) .19310(10) .52814(4) .0637(2) Uani d . 1 . S
S2 .22234(8) .74596(11) .69884(4) .0651(2) Uani d . 1 . S
O1 .5527(2) .9367(2) .31134(9) .0556(5) Uani d . 1 . O
N1 .1570(2) .4805(3) .60621(9) .0425(5) Uani d . 1 . N
N2 .1837(2) .3014(3) .37062(12) .0675(7) Uani d . 1 . N
C2 .1557(2) .3997(3) .54379(12) .0404(5) Uani d . 1 . C
C3 .2143(2) .4703(3) .49085(11) .0376(5) Uani d . 1 . C
C4 .2818(2) .6309(3) .50435(11) .0374(5) Uani d . 1 . C
C5 .2815(2) .7150(3) .56901(11) .0418(5) Uani d . 1 . C
H5A .3235(2) .8227(3) .57993(11) .050 Uiso calc R 1 . H
C6 .2175(2) .6366(3) .61748(11) .0411(5) Uani d . 1 . C
C7 .1982(2) .3778(3) .42339(13) .0452(6) Uani d . 1 . C
C8 .3527(2) .7078(3) .45269(11) .0370(5) Uiso d . 1 . C
C9 .4268(2) .6029(3) .41748(11) .0416(5) Uani d . 1 . C
H9A .4303(2) .4818(3) .42577(11) .050 Uiso calc R 1 . H
C10 .4953(2) .6738(3) .37057(12) .0419(6) Uani d . 1 . C
H10A .5445(2) .6010(3) .34782(12) .050 Uiso calc R 1 . H
C11 .4905(2) .8536(3) .35756(12) .0414(5) Uani d . 1 . C
C12 .4182(2) .9613(3) .39281(12) .0479(6) Uani d . 1 . C
H12A .4151(2) 1.0823(3) .38443(12) .057 Uiso calc R 1 . H
C13 .3512(2) .8895(3) .44013(12) .0426(6) Uani d . 1 . C
H13A .3043(2) .9630(3) .46399(12) .051 Uiso calc R 1 . H
C14 .0178(3) .1626(4) .60727(14) .0628(8) Uani d . 1 . C
H14A -.0267(3) .0515(4) .60441(14) .094 Uiso calc R 1 . H
H14B -.0413(3) .2565(4) .61091(14) .094 Uiso calc R 1 . H
H14C .0882(3) .1635(4) .64897(14) .094 Uiso calc R 1 . H
C15 .6161(3) .8286(4) .26859(14) .0580(7) Uani d . 1 . C
H15A .6558(3) .9021(4) .23861(14) .087 Uiso calc R 1 . H
H15B .5538(3) .7523(4) .23886(14) .087 Uiso calc R 1 . H
H15C .6813(3) .7587(4) .29949(14) .087 Uiso calc R 1 . H
C16 .1309(3) .6037(5) .74337(14) .0739(9) Uani d . 1 . C
H16A .1277(3) .6529(5) .78937(14) .111 Uiso calc R 1 . H
H16B .1713(3) .4896(5) .75013(14) .111 Uiso calc R 1 . H
H16C .0445(3) .5920(5) .71453(14) .111 Uiso calc R 1 . H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C2 . 1.756(2) ?
S1 C14 . 1.788(3) ?
S2 C6 . 1.748(2) ?
S2 C16 . 1.786(3) ?
O1 C11 . 1.367(2) ?
O1 C15 . 1.426(3) ?
N1 C2 . 1.335(3) ?
N1 C6 . 1.339(3) ?
N2 C7 . 1.140(3) ?
C2 C3 . 1.403(3) ?
C3 C4 . 1.405(3) ?
C3 C7 . 1.440(3) ?
C4 C5 . 1.388(3) ?
C4 C8 . 1.486(3) ?
C5 C6 . 1.395(3) ?
C8 C9 . 1.392(3) ?
C8 C13 . 1.396(3) ?
C9 C10 . 1.381(3) ?
C10 C11 . 1.383(3) ?
C11 C12 . 1.391(3) ?
C12 C13 . 1.379(3) ?