#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/94/1519457.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_1519457
loop_
_publ_author_name
'Palacios, J. C.'
'Lopez, I.'
'Jimenez, J. L.'
'Cintas, P.'
'Diaz, J.'
'Avalos, M.'
'Babiano, R.'
'Hursthouse, Michael B.'
'Light, Mark E.'
_publ_section_title
;
 2-(Acetylmethylene)-3,5-diphenyl-1,3-thiazolidin-4-one
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              49
_journal_year                    2002
_chemical_formula_sum            'C18 H15 N O2 S'
_chemical_formula_weight         309.37
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 89.04
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.4079(9)
_cell_length_b                   16.685(3)
_cell_length_c                   16.587(3)
_cell_measurement_reflns_used    11522
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1496.4(5)
_computing_cell_refinement       'DENZO (Otwinowski and MInor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO, COLLECT, MAXUS (Mackay et al., 1998)'
_computing_molecular_graphics    'CAMERON (Watkin, et al., 1993)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.857
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'Bruker Nonius Kappa CCD Area detector'
_diffrn_measurement_method       'φ and ω scans to fill the asymmetric unit'
_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  0.0624
_diffrn_reflns_av_sigmaI/netI    0.1064
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3635
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.9781
_exptl_absorpt_correction_T_min  0.9568
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1454P)²+2.1246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2176
_refine_ls_wR_factor_ref         0.2481
_reflns_number_gt                1672
_reflns_number_total             2272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-49.cif
_cod_data_source_block           02esp301
_cod_depositor_comments
;
Citation :
Palacios, J. C. and Lopez, I. and Jimenez, J. L. and Cintas, P. and 
Diaz, J. and Avalos, M. and Babiano, R. and Hursthouse, Michael B. and 
Light, Mark E. (2002) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/49)

More at:
http://ecrystals.chem.soton.ac.uk/49/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_cell_volume        1496.5(4)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1519457
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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.0131(4) 0.11543(8) 0.14330(9) 0.0303(5) Uani 1 1 d . . .
N1 N 0.0782(11) 0.1001(3) 0.2996(3) 0.0287(14) Uani 1 1 d . . .
O1 O -0.3668(9) 0.2195(2) 0.1317(2) 0.0353(12) Uani 1 1 d . . .
O2 O 0.3858(10) 0.0051(3) 0.3088(3) 0.0407(13) Uani 1 1 d . . .
C1 C -0.5547(14) 0.3032(3) 0.2323(4) 0.0320(16) Uani 1 1 d . . .
H1A H -0.5278 0.3512 0.1994 0.048 Uiso 1 1 calc R . .
H1B H -0.5231 0.3157 0.2890 0.048 Uiso 1 1 calc R . .
H1C H -0.7260 0.2850 0.2270 0.048 Uiso 1 1 calc R . .
C2 C -0.3796(13) 0.2373(3) 0.2040(4) 0.0271(15) Uani 1 1 d . . .
C3 C -0.2386(13) 0.1955(3) 0.2648(4) 0.0285(15) Uani 1 1 d . . .
H3 H -0.2694 0.2066 0.3202 0.034 Uiso 1 1 calc R . .
C4 C -0.0649(13) 0.1414(3) 0.2436(4) 0.0282(16) Uani 1 1 d . . .
C5 C 0.0471(14) 0.1099(3) 0.3864(4) 0.0280(16) Uani 1 1 d . . .
C6 C 0.2207(14) 0.1530(4) 0.4287(4) 0.0332(17) Uani 1 1 d . . .
H6 H 0.3585 0.1764 0.4013 0.040 Uiso 1 1 calc R . .
C7 C 0.1916(15) 0.1620(4) 0.5127(4) 0.0370(18) Uani 1 1 d . . .
H7 H 0.3109 0.1910 0.5423 0.044 Uiso 1 1 calc R . .
C8 C -0.0130(15) 0.1282(3) 0.5525(4) 0.0351(17) Uani 1 1 d . . .
H8 H -0.0342 0.1348 0.6091 0.042 Uiso 1 1 calc R . .
C9 C -0.1851(14) 0.0850(4) 0.5092(4) 0.0368(17) Uani 1 1 d . . .
H9 H -0.3230 0.0615 0.5364 0.044 Uiso 1 1 calc R . .
C10 C -0.1567(14) 0.0759(4) 0.4252(4) 0.0356(17) Uani 1 1 d . . .
H10 H -0.2756 0.0469 0.3954 0.043 Uiso 1 1 calc R . .
C11 C 0.2578(13) 0.0481(3) 0.2668(4) 0.0289(15) Uani 1 1 d . . .
C12 C 0.2697(14) 0.0516(3) 0.1758(4) 0.0293(15) Uani 1 1 d . . .
H12 H 0.4280 0.0787 0.1596 0.035 Uiso 1 1 calc R . .
C13 C 0.2642(13) -0.0296(3) 0.1348(4) 0.0289(16) Uani 1 1 d . . .
C14 C 0.4563(13) -0.0527(3) 0.0827(3) 0.0278(15) Uani 1 1 d . . .
H14 H 0.5964 -0.0190 0.0753 0.033 Uiso 1 1 calc R . .
C15 C 0.4427(15) -0.1259(3) 0.0412(4) 0.0346(18) Uani 1 1 d . . .
H15 H 0.5719 -0.1416 0.0050 0.042 Uiso 1 1 calc R . .
C16 C 0.2379(14) -0.1751(4) 0.0537(4) 0.0332(18) Uani 1 1 d . . .
H16 H 0.2262 -0.2244 0.0253 0.040 Uiso 1 1 calc R . .
C17 C 0.0510(14) -0.1528(4) 0.1072(4) 0.0341(17) Uani 1 1 d . . .
H17 H -0.0863 -0.1874 0.1159 0.041 Uiso 1 1 calc R . .
C18 C 0.0620(13) -0.0801(3) 0.1483(4) 0.0328(16) Uani 1 1 d . . .
H18 H -0.0664 -0.0651 0.1851 0.039 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
C4 S1 C12 92.0(3) . .
C4 N1 C11 115.7(5) . .
C4 N1 C5 123.0(5) . .
C11 N1 C5 121.3(5) . .
O1 C2 C3 122.4(6) . .
O1 C2 C1 119.9(6) . .
C3 C2 C1 117.6(5) . .
C4 C3 C2 120.9(6) . .
C3 C4 N1 123.3(6) . .
C3 C4 S1 124.4(5) . .
N1 C4 S1 112.3(5) . .
C6 C5 C10 121.2(6) . .
C6 C5 N1 119.4(6) . .
C10 C5 N1 119.4(6) . .
C5 C6 C7 119.5(7) . .
C8 C7 C6 120.0(6) . .
C9 C8 C7 119.8(6) . .
C8 C9 C10 120.4(7) . .
C5 C10 C9 119.2(6) . .
O2 C11 N1 122.4(6) . .
O2 C11 C12 125.2(6) . .
N1 C11 C12 112.3(5) . .
C11 C12 C13 114.3(5) . .
C11 C12 S1 107.2(5) . .
C13 C12 S1 111.5(4) . .
C14 C13 C18 120.4(5) . .
C14 C13 C12 120.3(6) . .
C18 C13 C12 119.3(6) . .
C13 C14 C15 120.0(6) . .
C16 C15 C14 119.2(7) . .
C17 C16 C15 120.5(6) . .
C16 C17 C18 120.7(7) . .
C17 C18 C13 119.2(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C4 1.764(6) .
S1 C12 1.837(7) .
N1 C4 1.399(8) .
N1 C11 1.405(8) .
N1 C5 1.456(8) .
O1 C2 1.237(7) .
O2 C11 1.223(7) .
C1 C2 1.520(9) .
C2 C3 1.452(9) .
C3 C4 1.346(9) .
C5 C6 1.384(9) .
C5 C10 1.388(10) .
C6 C7 1.407(9) .
C7 C8 1.398(10) .
C8 C9 1.387(10) .
C9 C10 1.407(10) .
C11 C12 1.511(9) .
C12 C13 1.516(8) .
C13 C14 1.395(10) .
C13 C18 1.396(9) .
C14 C15 1.404(8) .
C15 C16 1.392(10) .
C16 C17 1.385(10) .
C17 C18 1.394(9) .
