#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/75/2007508.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2007508
loop_
_publ_author_name
'TranQui, Duc'
'Fresneau, Pierre'
'Cussac, Max'
_publ_section_title
;(Z)-5-(1-Methoxy-2-naphthylmethylene)-4-oxo-2-thioxo-1,3-thiazolidine-3-acetic
 Acid Dimethyl Sulfoxide Solvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1152
_journal_page_last               1154
_journal_paper_doi               10.1107/S0108270198003096
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C17 H13 N O4 S2, C2 H6 O S'
_chemical_formula_sum            'C19 H19 N O5 S3'
_chemical_formula_weight         437.53
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.57(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.201(5)
_cell_length_b                   5.219(2)
_cell_length_c                   23.179(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.7
_cell_measurement_theta_min      8.2
_cell_volume                     4091.1(19)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics
'Xtal_GX (Hall & du Boulay, 1995) and PLUTON92 (Spek, 1992)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD-4'
_diffrn_measurement_method       2θ/ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.015
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3603
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         .311
_refine_diff_density_min         -.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.128
_refine_ls_goodness_of_fit_obs   1.159
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3285
_refine_ls_number_restraints     178
_refine_ls_restrained_S_all      1.108
_refine_ls_restrained_S_obs      1.137
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/esd_max         0.053
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0808P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.121
_refine_ls_wR_factor_obs         .118
_reflns_number_observed          3285
_reflns_number_total             3603
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cf1236.cif
_cod_data_source_block           cus2to
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0808P)^2^] where P = (Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0808P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4091.1(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2007508
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 .306774(11) 1.04395(9) .27124(2) .0624(2) Uani d U 1 . S
S2 .29571(2) 1.38302(13) .16799(2) .0845(2) Uani d U 1 . S
N .35885(3) 1.3755(2) .25170(5) .0505(3) Uani d U 1 . N
O1 .40926(3) 1.3150(3) .32631(5) .0679(3) Uani d U 1 . O
O2 .41202(4) 1.1695(2) .18918(6) .0764(4) Uani d U 1 . O
O3 .43621(5) 1.5513(3) .17249(9) .0942(5) Uani d U 1 . O
H3 .4488(5) 1.4707(11) .1511(9) .097(2) Uiso calc R 1 . H
O4 .39911(3) .6957(3) .47197(5) .0660(3) Uani d U 1 . O
C1 .32200(4) 1.2841(3) .22762(6) .0550(4) Uani d U 1 . C
C2 .37687(4) 1.2576(3) .30293(6) .0526(3) Uani d U 1 . C
C3 .35007(4) 1.0596(3) .32089(6) .0507(3) Uani d U 1 . C
C4 .38187(5) 1.5459(3) .22196(8) .0609(4) Uani d U 1 . C
H4A .39565(5) 1.6666(3) .24965(8) .097(2) Uiso calc R 1 . H
H4B .36449(5) 1.6423(3) .19289(8) .097(2) Uiso calc R 1 . H
C5 .41159(4) 1.3994(3) .19261(7) .0571(4) Uani d U 1 . C
C6 .36177(4) .9207(3) .36962(6) .0528(4) Uani d U 1 . C
H6 .38659(4) .9653(3) .38913(6) .059(2) Uiso calc R 1 . H
C7 .34286(4) .7162(3) .39697(6) .0492(3) Uani d DU 1 . C
C8 .30526(5) .6241(3) .37462(7) .0586(4) Uani d DU 1 . C
H8 .29161(5) .6988(3) .34113(7) .059(2) Uiso calc R 1 . H
C9 .28774(5) .4252(4) .40078(7) .0642(4) Uani d DU 1 . C
H9 .26307(5) .3642(4) .38415(7) .059(2) Uiso calc R 1 . H
C10 .30708(5) .3163(3) .45203(7) .0584(4) Uani d DU 1 . C
C11 .29116(6) .1148(4) .48102(9) .0759(5) Uani d DU 1 . C
H11 .26677(6) .0474(4) .46498(9) .059(2) Uiso calc R 1 . H
C12 .31006(8) .0141(5) .53178(10) .0917(7) Uani d DU 1 . C
H12 .29881(8) -.1208(5) .54973(10) .059(2) Uiso calc R 1 . H
C13 .34628(8) .1145(5) .55652(9) .0916(7) Uani d DU 1 . C
H13 .35907(8) .0487(5) .59161(9) .059(2) Uiso calc R 1 . H
C14 .36327(6) .3092(4) .52965(8) .0743(5) Uani d DU 1 . C
H14 .38752(6) .3746(4) .54683(8) .059(2) Uiso calc R 1 . H
C15 .34479(5) .4124(3) .47658(6) .0564(4) Uani d DU 1 . C
C16 .36210(4) .6084(3) .44781(7) .0570(4) Uani d DU 1 . C
C17 .43117(5) .5509(5) .45540(9) .0771(5) Uani d U 1 . C
H17A .45509(10) .592(2) .4809(4) .097(2) Uiso calc R 1 . H
H17B .4342(3) .592(2) .4160(2) .097(2) Uiso calc R 1 . H
H17C .4257(2) .3713(5) .4582(6) .097(2) Uiso calc R 1 . H
S3 .505164(13) 1.11377(8) .10641(2) .0642(2) Uani d U 1 . S
C18 .51288(6) .9574(4) .17423(7) .0696(5) Uani d U 1 . C
H18A .48904(15) .963(3) .1914(3) .097(2) Uiso calc R 1 . H
H18B .5338(3) 1.0414(18) .1995(2) .097(2) Uiso calc R 1 . H
H18C .5200(4) .7821(9) .16882(11) .097(2) Uiso calc R 1 . H
O5 .49124(4) 1.3799(2) .11761(7) .0794(4) Uani d U 1 . O
C19 .46243(6) .9469(3) .07568(9) .0753(5) Uani d U 1 . C
H19A .46869(11) .7690(6) .0718(6) .097(2) Uiso calc R 1 . H
H19B .4528(2) 1.0167(18) .0379(3) .097(2) Uiso calc R 1 . H
H19C .4425(2) .964(2) .1005(3) .097(2) Uiso calc R 1 . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C1 S1 C3 92.96(8) y
C1 N C2 116.78(13) y
C1 N C4 123.57(13) y
C2 N C4 118.61(12) y
C5 O3 H3 109.47(10) ?
C16 O4 C17 114.16(13) ?
N C1 S2 126.24(13) y
N C1 S1 110.34(11) y
S2 C1 S1 123.42(10) y
O1 C2 N 122.4(2) y
O1 C2 C3 128.12(15) y
N C2 C3 109.46(12) y
C6 C3 C2 119.36(13) y
C6 C3 S1 130.21(13) y
C2 C3 S1 110.42(11) y
N C4 C5 110.93(14) y
N C4 H4A 109.46(9) ?
C5 C4 H4A 109.45(9) ?
N C4 H4B 109.45(8) ?
C5 C4 H4B 109.45(9) ?
H4A C4 H4B 108.0 ?
O2 C5 O3 125.0(2) y
O2 C5 C4 123.35(15) y
O3 C5 C4 111.69(14) y
C3 C6 C7 131.89(14) y
C3 C6 H6 114.06(10) ?
C7 C6 H6 114.05(8) ?
C16 C7 C8 118.10(15) ?
C16 C7 C6 119.24(13) ?
C8 C7 C6 122.64(13) ?
C9 C8 C7 122.03(14) ?
C9 C8 H8 118.98(10) ?
C7 C8 H8 118.98(9) ?
C8 C9 C10 119.9(2) ?
C8 C9 H9 120.04(10) ?
C10 C9 H9 120.04(11) ?
C9 C10 C11 123.1(2) ?
C9 C10 C15 119.0(2) ?
C11 C10 C15 117.9(2) ?
C12 C11 C10 122.4(2) ?
C12 C11 H11 118.8(2) ?
C10 C11 H11 118.80(12) ?
C11 C12 C13 119.4(2) ?
C11 C12 H12 120.29(15) ?
C13 C12 H12 120.29(13) ?
C14 C13 C12 120.4(2) ?
C14 C13 H13 119.78(13) ?
C12 C13 H13 119.78(13) ?
C13 C14 C15 121.2(2) ?
C13 C14 H14 119.39(14) ?
C15 C14 H14 119.39(12) ?
C16 C15 C14 122.0(2) ?
C16 C15 C10 119.35(14) ?
C14 C15 C10 118.6(2) ?
C7 C16 O4 120.2(2) ?
C7 C16 C15 121.50(14) ?
O4 C16 C15 118.33(14) ?
O4 C17 H17A 109.47(9) ?
O4 C17 H17B 109.47(10) ?
H17A C17 H17B 109.5 ?
O4 C17 H17C 109.47(11) ?
H17A C17 H17C 109.5 ?
H17B C17 H17C 109.5 ?
O5 S3 C18 106.50(10) ?
O5 S3 C19 105.18(9) ?
C18 S3 C19 97.90(10) ?
S3 C18 H18A 109.47(8) ?
S3 C18 H18B 109.47(7) ?
H18A C18 H18B 109.5 ?
S3 C18 H18C 109.47(7) ?
H18A C18 H18C 109.5 ?
H18B C18 H18C 109.5 ?
S3 C19 H19A 109.47(7) ?
S3 C19 H19B 109.47(8) ?
H19A C19 H19B 109.5 ?
S3 C19 H19C 109.47(8) ?
H19A C19 H19C 109.5 ?
H19B C19 H19C 109.5 ?
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 C1 . 1.738(2) y
S1 C3 . 1.736(2) y
S2 C1 . 1.617(2) y
N C1 . 1.385(2) y
N C2 . 1.397(2) y
N C4 . 1.431(2) y
O1 C2 . 1.197(2) y
O2 C5 . 1.203(2) y
O3 C5 . 1.293(2) y
O3 H3 . .82 ?
O4 C16 . 1.383(2) ?
O4 C17 . 1.430(2) ?
C2 C3 . 1.482(2) y
C3 C6 . 1.352(2) y
C4 C5 . 1.513(2) y
C4 H4A . .97 ?
C4 H4B . .97 ?
C6 C7 . 1.443(2) y
C6 H6 . .93 ?
C7 C16 . 1.381(2) ?
C7 C8 . 1.398(2) ?
C8 C9 . 1.383(2) ?
C8 H8 . .93 ?
C9 C10 . 1.392(2) ?
C9 H9 . .93 ?
C10 C11 . 1.401(3) ?
C10 C15 . 1.421(3) ?
C11 C12 . 1.361(3) ?
C11 H11 . .93 ?
C12 C13 . 1.388(3) ?
C12 H12 . .93 ?
C13 C14 . 1.366(3) ?
C13 H13 . .93 ?
C14 C15 . 1.404(2) ?
C14 H14 . .93 ?
C15 C16 . 1.400(2) ?
C17 H17A . .96 ?
C17 H17B . .96 ?
C17 H17C . .96 ?
S3 O5 . 1.5033(13) ?
S3 C18 . 1.756(2) ?
S3 C19 . 1.758(2) ?
C18 H18A . .96 ?
C18 H18B . .96 ?
C18 H18C . .96 ?
C19 H19A . .96 ?
C19 H19B . .96 ?
C19 H19C . .96 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652204
