data_2007224
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  630
_journal_page_last  633
_publ_section_title
;
 Three Diphenyl Sulphones
;
loop_
_publ_author_name
  'Jeyakanthan, Jeyaraman'
  'Velmurugan, D.'
  'Panneerselvam, K.'
  'Soriano-Garcia, Manuel'
  'Perumal, S.'
  'Chandrasekaran, R.'
_chemical_formula_moiety  'C14 H13 N O4 S'
_chemical_formula_sum  'C14 H13 N O4 S'
_chemical_formula_weight  291.31
_symmetry_cell_setting  'Monoclinic'
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  11.5980(10)
_cell_length_b  10.9590(10)
_cell_length_c  12.1480(10)
_cell_angle_alpha  90.000(10)
_cell_angle_beta  117.410(10)
_cell_angle_gamma  90.000(10)
_cell_volume  1370.7(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.412
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .037
_refine_ls_wR_factor_obs  .1079
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
  H3  .081(3)  .226(3)  -.576(3)  .081(8) Uiso d . 1 . H
  H4  .315(3)  .184(3)  -.478(3)  .095(8) Uiso d . 1 . H
  H5  .417(3)  .074(3)  -.289(3)  .096(8) Uiso d . 1 . H
  H71  -.116(3)  .243(3)  -.451(3)  .077(8) Uiso d . 1 . H
  H72  -.160(3)  .110(3)  -.517(3)  .088(8) Uiso d . 1 . H
  H73  -.109(3)  .228(3)  -.577(3)  .092(8) Uiso d . 1 . H
  H81  .311(3)  .020(3)  -.080(3)  .104(8) Uiso d . 1 . H
  H82  .301(3)  -.093(3)  -.160(3)  .095(8) Uiso d . 1 . H
  H83  .420(3)  -.015(3)  -.125(3)  .103(8) Uiso d . 1 . H
  H2'  .002(3)  .286(3)  -.207(3)  .073(8) Uiso d . 1 . H
  H3'  .060(3)  .420(3)  -.031(3)  .075(8) Uiso d . 1 . H
  H5'  .217(3)  .113(3)  .201(3)  .077(8) Uiso d . 1 . H
  H6'  .160(3)  -.017(3)  .022(3)  .077(8) Uiso d . 1 . H
  S  .02620(5)  .03255(5)  -.24034(5)  .0467(3) Uani d . 1 . S
  N  .1645(2)  .3465(2)  .2057(2)  .0626(6) Uani d . 1 . N
  O1  -.10992(14)  .0590(2)  -.3137(2)  .0601(5) Uani d . 1 . O
  O2  .0625(2)  -.09121(14)  -.2005(2)  .0632(5) Uani d . 1 . O
  O3  .1170(2)  .4493(2)  .1877(2)  .0799(6) Uani d . 1 . O
  O4  .2333(2)  .3031(2)  .3090(2)  .0874(7) Uani d . 1 . O
  C1  .1153(2)  .0851(2)  -.3186(2)  .0444(6) Uani d . 1 . C
  C2  .0530(2)  .1492(2)  -.4316(2)  .0499(6) Uani d . 1 . C
  C3  .1288(3)  .1830(2)  -.4885(2)  .0622(7) Uani d . 1 . C
  C4  .2592(3)  .1576(3)  -.4361(3)  .0738(8) Uani d . 1 . C
  C5  .3192(2)  .0968(3)  -.3251(3)  .0676(8) Uani d . 1 . C
  C6  .2501(2)  .0575(2)  -.2631(2)  .0528(6) Uani d . 1 . C
  C7  -.0895(3)  .1839(2)  -.4986(2)  .0676(8) Uani d . 1 . C
  C8  .3242(3)  -.0124(3)  -.1449(3)  .0771(8) Uani d . 1 . C
  C1'  .0795(2)  .1271(2)  -.1058(2)  .0447(6) Uani d . 1 . C
  C2'  .0504(2)  .2512(2)  -.1216(2)  .0516(6) Uani d . 1 . C
  C3'  .0800(2)  .3237(2)  -.0190(2)  .0546(6) Uani d . 1 . C
  C4'  .1375(2)  .2694(2)  .0965(2)  .0485(6) Uani d . 1 . C
  C5'  .1691(2)  .1476(2)  .1145(2)  .0557(6) Uani d . 1 . C
  C6'  .1389(2)  .0746(2)  .0111(2)  .0530(6) Uani d . 1 . C
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
  S  .0444(4)  .0483(4)  .0513(4)  -.0028(2)  .0254(3)  -.0023(2)
  N  .0522(12)  .086(2)  .0576(14)  -.0184(12)  .0323(11)  -.0151(12)
  O1  .0400(9)  .0801(11)  .0587(10)  -.0035(8)  .0214(8)  -.0066(8)
  O2  .0774(11)  .0434(9)  .0751(11)  -.0016(8)  .0406(10)  .0030(8)
  O3  .0632(12)  .0906(15)  .0861(14)  .0023(11)  .0345(11)  -.0318(11)
  O4  .104(2)  .109(2)  .0490(12)  -.0244(13)  .0345(11)  -.0074(11)
  C1  .0442(12)  .0425(12)  .0517(13)  -.0031(9)  .0265(10)  -.0078(10)
  C2  .0586(14)  .0435(12)  .0498(13)  -.0011(10)  .0267(11)  -.0058(10)
  C3  .081(2)  .056(2)  .0611(15)  -.0084(13)  .0428(14)  -.0047(12)
  C4  .083(2)  .080(2)  .083(2)  -.021(2)  .059(2)  -.014(2)
  C5  .0534(15)  .079(2)  .082(2)  -.0106(13)  .0407(14)  -.016(2)
  C6  .0427(12)  .0561(14)  .0615(14)  -.0022(11)  .0254(11)  -.0101(11)
  C7  .067(2)  .076(2)  .0570(15)  .0217(14)  .0255(13)  .0114(13)
  C8  .0493(15)  .093(2)  .080(2)  .0154(14)  .0224(14)  .008(2)
  C1'  .0395(11)  .0492(13)  .0479(13)  -.0022(10)  .0222(10)  .0004(10)
  C2'  .0545(13)  .0521(14)  .0454(12)  .0075(11)  .0205(10)  .0056(11)
  C3'  .0548(14)  .0536(14)  .0559(14)  .0031(11)  .0259(12)  -.0014(11)
  C4'  .0403(11)  .0645(15)  .0459(12)  -.0085(10)  .0243(10)  -.0065(11)
  C5'  .0527(14)  .069(2)  .0465(13)  -.0049(12)  .0237(11)  .0093(11)
  C6'  .0581(14)  .0519(14)  .0513(13)  -.0004(11)  .0273(11)  .0083(11)
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
  S O2 . 1.437(2) yes
  S O1 . 1.441(2) yes
  S C1 . 1.791(2) yes
  S C1' . 1.788(3) yes
  N O4 . 1.231(3) yes
  N O3 . 1.228(3) yes
  N C4' . 1.480(4) yes
  C1 C2 . 1.410(4) ?
  C1 C6 . 1.421(4) ?
  C2 C3 . 1.395(4) ?
  C2 C7 . 1.517(4) yes
  C3 C4 . 1.372(5) ?
  C4 C5 . 1.372(5) ?
  C5 C6 . 1.396(4) ?
  C6 C8 . 1.501(5) yes
  C1' C6' . 1.387(4) ?
  C1' C2' . 1.393(4) ?
  C2' C3' . 1.381(4) ?
  C3' C4' . 1.381(4) ?
  C4' C5' . 1.375(4) ?
  C5' C6' . 1.391(4) ?