#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006111.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_2006111
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  610
_journal_page_last  612
_publ_section_title
;
Structural Studies of Mitomycins. IX. Structure of
6-Demethyl-6-(phenylthiomethyl)mitomycin C
;
loop_
_publ_author_name
 'Sugaya, Nobutaka'
 'Fujii, Isao'
 'Hirayama, Noriaki'
 'Arai, Hitoshi'
 'Kasai, Masaji'
_chemical_formula_moiety  'C7 H9 N O3 S '
_chemical_formula_sum  'C7 H9 N O3 S '
_chemical_formula_weight  187.21
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
loop_
_symmetry_equiv_pos_as_xyz
 '   +x,   +y,   +z'
 '1/2-x,1/2-y,   +z'
 '1/2+x,   -y,1/2-z'
 '   -x,1/2+y,1/2-z'
 '   -x,   -y,   -z'
 '1/2+x,1/2+y,   -z'
 '1/2-x,   +y,1/2+z'
 '   +x,1/2-y,1/2+z'
_cell_length_a  14.637(3)
_cell_length_b  16.460(2)
_cell_length_c  6.629(2)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1597.1(6)
_cell_formula_units_Z  8
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.557
_diffrn_ambient_temperature  296
_refine_ls_R_factor_obs   .058
_refine_ls_wR_factor_obs   .038
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_calc_attached_atom
 S1  .08978(5)  .13995(4)  .71230(10)
 .0289(2) Uij ? ?
 O1  .03730(10)
   .11060(10)
 .5431(3)  .0449(6) Uij ? ?
 O2  .17970(10)
   .16790(10)
 .6490(3)  .0509(7) Uij ? ?
 O3  .04340(10)
   .20020(10)
 .8341(3)  .0414(6) Uij ? ?
 N1  .1335(2)  .1439(2) 1.1710(4)  .0324(7) Uij ? ?
 C1  .1286(2)  -.0913(2)  .9053(5)  .0335(8) Uij ? ?
 C2  .1073(2)  -.0232(2)  .7915(5)  .0312(8) Uij ? ?
 C3  .1097(2)  .0548(2)  .8731(4)  .0245(7) Uij ? ?
 C4  .1319(2)  .0639(2) 1.0753(4)  .0272(7) Uij ? ?
 C5  .1529(2)  -.0034(2) 1.1908(5)  .0364(9) Uij ? ?
 C6  .1511(2)  -.0801(2) 1.1072(5)  .0387(9) Uij ? ?
 C7  .1279(3)  -.1748(2)  .8139(6)  .0500(10)
  Uij ? ?
 H1  .093(2)  -.029(2)  .658(4)  .0388 Uij ? ?
 H2  .167(2)  .005(2) 1.324(4)  .0438 Uij ? ?
 H3  .163(2)  -.130(2) 1.192(4)  .0470 Uij ? ?
 H4  .185(2)  -.199(2)  .809(5)  .0594 Uij ? ?
 H5  .091(2)  -.217(2)  .881(4)  .0594 Uij ? ?
 H6  .107(2)  -.181(2)  .684(5)  .0594 Uij ? ?
 H7  .191(2)  .165(2) 1.182(4)  .0384 Uij ? ?
 H8  .107(2)  .143(2) 1.304(4)  .0384 Uij ? ?
 H9  .101(2)  .185(2) 1.091(4)  .0384 Uij ? ?
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
 S1  .0349(4)  .0256(3)  .0262(4)  .0002(3)  -.0004(3)  .0032(3)
 O1  .0660(10)
  .0390(10)
  .0310(10)
  -.0050(10)
   -.0170(10)
 .0029(10)
 O2  .0360(10)
  .0500(10)
  .067(2)  -.0030(10)
   .0100(10)
   .0260(10)
 O3  .0590(10)
  .0330(10)
  .0320(10)
  .0150(10)
  .0000(10)
  -.0016(10)
 N1  .0420(10)
  .0310(10)
  .0240(10)
  .0010(10)
  -.0030(10)
   -.0020(10)
 C1  .0280(10)
  .025(2)  .047(2)  -.0020(10)
   .0030(10)
   .0010(10)
 C2  .031(2)  .032(2)  .031(2)  -.0030(10)
   .0010(10)
   -.0020(10)
 C3  .0240(10)
  .0250(10)
  .0250(10)
  -.0010(10)
   .0010(10)
   .0020(10)
 C4  .0260(10)
  .0270(10)
  .029(2)  -.0010(10)
   .0020(10)
   .0000(10)
 C5  .037(2)  .041(2)  .031(2)  .0040(10)
  -.005(2)  .004(2)
 C6  .037(2)  .031(2)  .048(2)  .0040(10)
  -.001(2)  .011(2)
 C7  .051(2)  .027(2)  .072(3)  .001(2)  -.001(2)  -.008(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
 S1 O1 ? ? 1.443(2) yes
 S1 O2 ? ? 1.456(2) yes
 S1 O3 ? ? 1.448(2) yes
 S1 C3 ? ? 1.786(3) yes
 N1 C4 ? ? 1.463(3) yes
 N1 H7 ? ?  .92(3) no
 N1 H8 ? ?  .96(3) no
 N1 H9 ? ?  .98(3) no
 C1 C2 ? ? 1.387(4) no
 C1 C6 ? ? 1.391(4) no
 C1 C7 ? ? 1.502(4) no
 C2 C3 ? ? 1.393(4) no
 C2 H1 ? ?  .91(3) no
 C3 C4 ? ? 1.387(4) no
 C4 C5 ? ? 1.380(4) no
 C5 C6 ? ? 1.379(4) no
 C5 H2 ? ?  .92(3) no
 C6 H3 ? ? 1.02(3) no
 C7 H4 ? ?  .93(3) no
 C7 H5 ? ?  .99(3) no
 C7 H6 ? ?  .92(3) no