#------------------------------------------------------------------------------
#$Date: 2017-09-12 15:05:52 +0300 (Tue, 12 Sep 2017) $
#$Revision: 200786 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/31/2003178.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_2003178
loop_
_publ_author_name
'Gosselin, P.'
'Bonfand, E.'
'Maignan, C.'
'Retoux, R.'
_publ_section_title
;
 The Diels-Alder Adduct of an Enantiopure 2-Sulfinyldiene and Maleimide:
 (1S,2R,3S,Rₛ)-3-Methyl-5-p-toluenesulfinylcyclohex-4-en-1,2-dicarboximide
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              94
_journal_page_last               96
_journal_paper_doi               10.1107/S0108270194007304
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C16 H17 N O3 S'
_chemical_formula_sum            'C16 H17 N O3 S'
_chemical_formula_weight         303.37
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5143(7)
_cell_length_b                   11.8171(6)
_cell_length_c                   14.7520(9)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.7
_cell_measurement_theta_min      12.75
_cell_volume                     1484.3(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.217
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.608
_exptl_crystal_size_mid          0.532
_exptl_crystal_size_min          0.456
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.219
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.05(7)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_shift/esd_max         0.070
_cod_database_code               2003178
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S 1 0.14421(5) 0.91874(4) 0.81601(3) 0.04102(12)
N 1 0.3896(2) 0.88709(14) 0.53164(10) 0.0444(4)
O1 1 0.2347(2) 0.97751(14) 0.88926(9) 0.0568(4)
O2 1 0.5133(3) 1.02400(13) 0.61450(13) 0.0700(5)
O3 1 0.2948(3) 0.7207(2) 0.47557(12) 0.0765(6)
C1 1 0.1252(2) 1.01846(13) 0.72563(10) 0.0356(3)
C2 1 0.1936(2) 1.1233(2) 0.73248(13) 0.0414(4)
C3 1 0.1756(2) 1.2012(2) 0.6635(2) 0.0493(4)
C4 1 0.0905(3) 1.1753(2) 0.58651(13) 0.0581(6)
C5 1 0.0203(5) 1.0698(3) 0.5822(2) 0.0845(10)
C6 1 0.0356(4) 0.9913(2) 0.6512(2) 0.0670(7)
C7 1 0.0754(5) 1.2613(3) 0.5107(2) 0.0887(11)
C8 1 0.2774(2) 0.82421(13) 0.76250(10) 0.0325(3)
C9 1 0.2239(2) 0.72916(14) 0.72617(12) 0.0374(3)
C10 1 0.3391(2) 0.65245(12) 0.67886(11) 0.0349(3)
C11 1 0.4468(2) 0.72360(13) 0.61668(10) 0.0308(3)
C12 1 0.5161(2) 0.82832(14) 0.66435(9) 0.0314(3)
C13 1 0.4487(2) 0.85171(15) 0.75922(11) 0.0363(3)
C14 1 0.2588(3) 0.5523(2) 0.6320(2) 0.0548(5)
C15 1 0.3651(2) 0.7725(2) 0.53340(11) 0.0422(4)
C16 1 0.4769(2) 0.9272(2) 0.60267(11) 0.0408(3)
H1 1 0.2565(32) 1.1394(27) 0.7947(11) 0.072(2)
H2 1 0.2305(33) 1.2826(12) 0.6736(20) 0.072(2)
H3 1 -0.0718(25) 1.0402(24) 0.5377(16) 0.072(2)
H4 1 -0.0180(35) 0.9086(12) 0.6477(21) 0.072(2)
H5 1 -0.0161(18) 1.2070(16) 0.4847(16) 0.072(2)
H6 1 0.1639(21) 1.2737(18) 0.4591(12) 0.072(2)
H7 1 0.0256(23) 1.3421(9) 0.5294(15) 0.072(2)
H8 1 0.0999(8) 0.7127(27) 0.7180(20) 0.072(2)
H9 1 0.4196(28) 0.6186(24) 0.7286(15) 0.072(2)
H10 1 0.5433(23) 0.6735(22) 0.5911(19) 0.072(2)
H11 1 0.6430(2) 0.8306(27) 0.6664(19) 0.072(2)
H12 1 0.4755(34) 0.9378(7) 0.7782(17) 0.072(2)
H13 1 0.5004(30) 0.7943(16) 0.8078(14) 0.072(2)
H14 1 0.3412(22) 0.5007(16) 0.5947(12) 0.072(2)
H15 1 0.1710(18) 0.5854(19) 0.5862(11) 0.072(2)
H16 1 0.2024(22) 0.5016(16) 0.6835(12) 0.072(2)
H17 1 0.3485(37) 0.9238(29) 0.4875(20) 0.072(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
S S 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.1246 0.123
C C 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.001
O O 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006
H H 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000
N N 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0061 0.003
