#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008242.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_2008242
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  389
_journal_page_last  391
_publ_section_title
;
5'-O-(Toluenesulfonyl)adenosine
;
loop_
_publ_author_name
  'D. Prahadeeswaran'
  'T. Parthasarathy Seshadri'
_chemical_formula_sum  'C17 H19 N5 O6 S'
_chemical_formula_structural  'C17 H19 N5 O6 S'
_chemical_formula_weight  421.43
_symmetry_cell_setting  'Orthorhombic'
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x+1/2, -y, z+1/2'
_cell_length_a  8.045(2)
_cell_length_b  8.937(2)
_cell_length_c  26.773(3)
_cell_angle_alpha  90.000(10)
_cell_angle_beta  90.000(10)
_cell_angle_gamma  90.00(2)
_cell_volume  1924.9(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.454
_diffrn_ambient_temperature  293
_refine_ls_R_factor_obs  0.039
_refine_ls_wR_factor_obs  0.115
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
  N1 -0.2131(5) 1.2679(4) 0.06652(13) 0.0406(9) Uani d . 1 . N
  C2 -0.2397(6) 1.2468(5) 0.11530(15) 0.0403(11) Uani d . 1 . C
  H2 -0.3447(6) 1.2739(5) 0.12661(15) 0.029(10) Uiso calc R 1 . H
  N3 -0.1380(4) 1.1926(4) 0.15002(11) 0.0351(8) Uani d . 1 . N
  C4 0.0128(5) 1.1630(4) 0.13049(13) 0.0303(9) Uani d . 1 . C
  C5 0.0590(5) 1.1818(5) 0.08111(14) 0.0355(10) Uani d . 1 . C
  C6 -0.0622(6) 1.2342(5) 0.04791(15) 0.0379(10) Uani d . 1 . C
  N6 -0.0347(5) 1.2499(6) -0.00104(14) 0.0525(11) Uani d . 1 . N
  H61 -0.1129(5) 1.2813(6) -0.02026(14) 0.044(13) Uiso calc R 1 . H
  H62 0.0612(5) 1.2286(6) -0.01331(14) 0.071(19) Uiso calc R 1 . H
  N7 0.2230(5) 1.1399(5) 0.07440(13) 0.0465(10) Uani d . 1 . N
  C8 0.2706(6) 1.0968(6) 0.1186(2) 0.0452(12) Uani d . 1 . C
  H8 0.3772(6) 1.0620(6) 0.1253(2) 0.037(12) Uiso calc R 1 . H
  N9 0.1499(4) 1.1073(4) 0.15426(11) 0.0329(7) Uani d . 1 . N
  C1' 0.1651(5) 1.0710(5) 0.20783(13) 0.0308(9) Uani d . 1 . C
  H1' 0.1216(5) 1.1536(5) 0.22805(13) 0.015(9) Uiso calc R 1 . H
  C2' 0.0756(5) 0.9256(5) 0.22129(14) 0.0336(9) Uani d . 1 . C
  H2' -0.0133(5) 0.9019(5) 0.19756(14) 0.023(10) Uiso calc R 1 . H
  O2' 0.0178(4) 0.9285(4) 0.27093(11) 0.0486(8) Uani d . 1 . O
  HO2' -0.045(6)  1.000(4)  0.2746(6) 0.08(2)  Uiso calc R 1 . H
  C3' 0.2180(5) 0.8117(5) 0.21893(14) 0.0305(9) Uani d . 1 . C
  H3' 0.2361(5) 0.7852(5) 0.18383(14) 0.022(9) Uiso calc R 1 . H
  O3' 0.1937(4) 0.6787(3) 0.24594(11) 0.0377(7) Uani d . 1 . O
  HO3' 0.188(6)  0.6996(13) 0.2785(17) 0.043(13) Uiso calc R 1 . H
  C4' 0.3657(5) 0.9027(4) 0.23647(14) 0.0309(9) Uani d . 1 . C
  H4' 0.3637(5) 0.9067(4) 0.27305(14) 0.019(9) Uiso calc R 1 . H
  O4' 0.3364(3) 1.0511(3) 0.21747(9) 0.0327(6) Uani d . 1 . O
  C5' 0.5353(5) 0.8509(5) 0.2201(2) 0.0393(10) Uani d . 1 . C
  H5'1 0.6187(5) 0.9232(5) 0.2302(2) 0.030(11) Uiso calc R 1 . H
  H5'2 0.5614(5) 0.7557(5) 0.2356(2) 0.051(15) Uiso calc R 1 . H
  O5' 0.5349(4) 0.8352(4) 0.16564(11) 0.0474(8) Uani d . 1 . O
  S 0.6376(2) 0.69992(14) 0.14459(4) 0.0479(3) Uani d . 1 . S
  OS1 0.5466(6) 0.5661(4) 0.15316(15) 0.0766(13) Uani d . 1 . O
  OS2 0.8023(4) 0.7096(5) 0.16405(14) 0.0738(12) Uani d . 1 . O
  C10 0.6321(7) 0.7459(5) 0.0812(2) 0.0460(11) Uani d . 1 . C
  C11 0.6751(8) 0.8843(6) 0.0647(2) 0.068(2) Uani d . 1 . C
  H11 0.7044(8) 0.9583(6) 0.0874(2) 0.070(18) Uiso calc R 1 . H
  C12 0.6754(10) 0.9150(8) 0.0147(2) 0.083(2) Uani d . 1 . C
  H12 0.7057(10) 1.0103(8) 0.0041(2) 0.10(2)  Uiso calc R 1 . H
  C13 0.6327(8) 0.8105(8) -0.0202(2) 0.068(2) Uani d . 1 . C
  C14 0.5940(11) 0.6705(8) -0.0027(3) 0.096(3) Uani d . 1 . C
  H14 0.5685(11) 0.5956(8) -0.0256(3) 0.10(2)  Uiso calc R 1 . H
  C15 0.5913(10) 0.6365(7) 0.0477(2) 0.081(2) Uani d . 1 . C
  H15 0.5623(10) 0.5412(7) 0.0585(2) 0.12(3)  Uiso calc R 1 . H
  C13' 0.6319(11) 0.8445(11) -0.0758(2) 0.107(3) Uani d . 1 . C
  H1M 0.6621(11) 0.9472(11) -0.0810(2) 0.128 Uiso calc R 1 . H
  H2M 0.5227(11) 0.8270(11) -0.0890(2) 0.128 Uiso calc R 1 . H
  H3M 0.7102(11) 0.7807(11) -0.0924(2) 0.128 Uiso calc R 1 . H
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
  N1 0.040(2) 0.049(2) 0.033(2) 0.005(2) -0.001(2) 0.003(2)
  C2 0.038(2) 0.049(3) 0.035(2) 0.009(2) -0.002(2) -0.001(2)
  N3 0.039(2) 0.040(2) 0.026(2) 0.001(2) 0.004(2) 0.001(2)
  C4 0.032(2) 0.032(2) 0.027(2) -0.001(2) -0.002(2) 0.002(2)
  C5 0.037(2) 0.041(2) 0.028(2) 0.000(2) 0.000(2) 0.006(2)
  C6 0.040(2) 0.042(2) 0.032(2) -0.002(2) -0.004(2) 0.007(2)
  N6 0.038(2) 0.088(3) 0.031(2) 0.004(2) -0.003(2) 0.021(2)
  N7 0.034(2) 0.074(3) 0.032(2) 0.004(2) 0.006(2) 0.018(2)
  C8 0.036(3) 0.064(3) 0.035(2) 0.003(3) 0.001(2) 0.015(2)
  N9 0.031(2) 0.041(2) 0.027(2) 0.003(2) 0.0006(15) 0.0060(14)
  C1' 0.033(2) 0.037(2) 0.022(2) 0.002(2) -0.002(2) -0.001(2)
  C2' 0.034(2) 0.042(2) 0.025(2) -0.005(2) 0.000(2) 0.003(2)
  O2' 0.058(2) 0.047(2) 0.041(2) 0.013(2) 0.018(2) 0.0129(15)
  C3' 0.038(2) 0.031(2) 0.023(2) -0.003(2) 0.003(2) 0.004(2)
  O3' 0.051(2) 0.0303(15) 0.0320(15) -0.0031(14) 0.0089(13) 0.0019(12)
  C4' 0.039(2) 0.027(2) 0.027(2) 0.000(2) -0.003(2) 0.003(2)
  O4' 0.036(2) 0.0276(14) 0.0351(14) -0.0013(13) -0.0072(13) 0.0047(11)
  C5' 0.034(2) 0.043(2) 0.041(2) 0.002(2) -0.006(2) 0.006(2)
  O5' 0.052(2) 0.050(2) 0.040(2) 0.016(2) 0.0095(15) 0.0063(14)
  S 0.0481(7) 0.0438(6) 0.0518(7) 0.0072(6) 0.0003(6) -0.0027(5)
  OS1 0.110(3) 0.047(2) 0.073(2) -0.016(2) -0.011(3) 0.013(2)
  OS2 0.042(2) 0.109(3) 0.071(2) 0.020(2) -0.006(2) -0.015(2)
  C10 0.045(3) 0.043(2) 0.050(3) -0.002(2) 0.001(2) -0.008(2)
  C11 0.102(5) 0.047(3) 0.055(3) -0.015(3) 0.004(3) -0.007(2)
  C12 0.122(6) 0.066(4) 0.061(4) -0.011(4) 0.008(4) 0.001(3)
  C13 0.064(3) 0.088(4) 0.052(3) -0.002(4) 0.001(3) -0.004(3)
  C14 0.131(7) 0.089(5) 0.067(4) -0.035(5) 0.005(4) -0.030(4)
  C15 0.124(6) 0.060(4) 0.059(3) -0.022(4) 0.007(4) -0.019(3)
  C13' 0.112(6) 0.158(8) 0.049(3) -0.002(7) 0.005(4) 0.002(4)
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
  N1 C2 . 1.337(5) No
  N1 C6 . 1.346(6) No
  C2 N3 . 1.329(5) No
  N3 C4 . 1.348(5) No
  C4 N9 . 1.367(5) No
  C4 C5 . 1.384(5) No
  C5 N7 . 1.383(6) No
  C5 C6 . 1.400(6) No
  C6 N6 . 1.336(5) No
  N7 C8 . 1.302(5) No
  C8 N9 . 1.365(5) No
  N9 C1' . 1.475(4) No
  C1' O4' . 1.413(5) No
  C1' C2' . 1.529(6) No
  C2' O2' . 1.408(5) No
  C2' C3' . 1.534(6) No
  C3' O3' . 1.405(5) No
  C3' C4' . 1.514(6) No
  C4' O4' . 1.440(4) No
  C4' C5' . 1.505(6) No
  C5' O5' . 1.466(5) No
  O5' S . 1.569(3) No
  S OS1 . 1.421(4) No
  S OS2 . 1.426(4) No
  S C10 . 1.746(5) No
  C10 C11 . 1.359(7) No
  C10 C15 . 1.368(7) No
  C11 C12 . 1.365(8) NO
  C12 C13 . 1.366(8) NO
  C13 C14 . 1.372(9) No
  C13 C13' . 1.518(8) No
  C14 C15 . 1.382(8) No