#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200878.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_2200878
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  o93
_journal_page_last  o94
_publ_section_title
;
N-(tert-Butyl)-N-[2-hydroxy-3-(2-isopropyl-5-methylphenoxy)propyl]ammonium
oxalate
;
loop_
_publ_author_name
  'Vasuki, G.'
  'Thamotharan, S.'
  'Parthasarathi, V.'
  'Ramamurthi, K.'
  'Mohane Coumar, S.'
  'Jindal, D. P.'
_chemical_formula_moiety  'C17 H30 N O2 1+, C2 H O4 1-'
_chemical_formula_sum  'C19 H31 N O6'
_chemical_formula_iupac  'C17 H30 N O2 1+, C2 H O4 1-'
_chemical_formula_weight  369.45
_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  12.908(2)
_cell_length_b  10.7630(10)
_cell_length_c  15.784(2)
_cell_angle_alpha  90.00
_cell_angle_beta  110.648(11)
_cell_angle_gamma  90.00
_cell_volume  2052.0(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.196
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  C1  .70874(14)  .64384(17)  .32720(11)  .0415(4) Uani d . 1 . . C
  C2  .65364(16)  .57151(19)  .25048(12)  .0495(4) Uani d . 1 . . C
  C3  .7191(2)  .4926(2)  .22250(15)  .0660(6) Uani d . 1 . . C
  H3  .6855  .4416  .1728  .079 Uiso calc R 1 . . H
  C4  .8332(2)  .4859(2)  .26537(16)  .0682(6) Uani d . 1 . . C
  H4  .8740  .4309  .2441  .082 Uiso calc R 1 . . H
  C5  .88639(17)  .5597(2)  .33910(14)  .0542(5) Uani d . 1 . . C
  C6  .82258(15)  .63873(18)  .37021(12)  .0470(4) Uani d . 1 . . C
  H6  .8566  .6887  .4204  .056 Uiso calc R 1 . . H
  O7  .64151(10)  .71887(13)  .35561(8)  .0517(4) Uani d . 1 . . O
  C8  .68755(14)  .78336(16)  .43933(11)  .0420(4) Uani d . 1 . . C
  H8A  .7396  .8463  .4356  .050 Uiso calc R 1 . . H
  H8B  .7254  .7263  .4880  .050 Uiso calc R 1 . . H
  C9  .58878(14)  .84247(15)  .45476(11)  .0393(4) Uani d . 1 . . C
  H9  .5416  .8794  .3974  .047 Uiso calc R 1 . . H
  C10  .52172(13)  .74446(15)  .48079(11)  .0380(4) Uani d . 1 . . C
  H10A  .5085  .6753  .4389  .046 Uiso calc R 1 . . H
  H10B  .5635  .7137  .5409  .046 Uiso calc R 1 . . H
  N11  .41386(11)  .79460(12)  .47964(9)  .0373(3) Uani d . 1 . . N
  H11A  .4212  .8772  .4886  .045 Uiso calc R 1 . . H
  H11B  .3634  .7824  .4240  .045 Uiso calc R 1 . . H
  C12  .36815(15)  .74063(17)  .54817(12)  .0455(4) Uani d . 1 . . C
  C13  .4420(2)  .7841(3)  .64180(15)  .0744(7) Uani d . 1 . . C
  H13A  .5145  .7490  .6562  .112 Uiso calc R 1 . . H
  H13B  .4109  .7577  .6858  .112 Uiso calc R 1 . . H
  H13C  .4471  .8731  .6424  .112 Uiso calc R 1 . . H
  C14  .25231(19)  .7947(3)  .5238(2)  .0770(7) Uani d . 1 . . C
  H14A  .2570  .8835  .5296  .115 Uiso calc R 1 . . H
  H14B  .2179  .7618  .5639  .115 Uiso calc R 1 . . H
  H14C  .2089  .7730  .4625  .115 Uiso calc R 1 . . H
  C15  .3645(2)  .6007(2)  .53975(18)  .0724(7) Uani d . 1 . . C
  H15A  .4385  .5691  .5557  .109 Uiso calc R 1 . . H
  H15B  .3222  .5778  .4785  .109 Uiso calc R 1 . . H
  H15C  .3305  .5664  .5797  .109 Uiso calc R 1 . . H
  O16  .62103(11)  .93805(11)  .51971(8)  .0460(3) Uani d . 1 . . O
  H16  .6600  .9091  .5686  .069 Uiso calc R 1 . . H
  C17 1.0116(2)  .5582(3)  .38387(19)  .0804(7) Uani d . 1 . . C
  H17A 1.0423  .4994  .3535  .121 Uiso calc R 1 . . H
  H17B 1.0313  .5350  .4463  .121 Uiso calc R 1 . . H
  H17C 1.0404  .6395  .3801  .121 Uiso calc R 1 . . H
  C18  .52986(18)  .5840(2)  .20084(14)  .0647(6) Uani d . 1 . . C
  H18  .4976  .6134  .2449  .078 Uiso calc R 1 . . H
  C19  .5059(3)  .6806(4)  .1280(3)  .1241(14) Uani d . 1 . . C
  H19A  .4273  .6877  .0977  .186 Uiso calc R 1 . . H
  H19B  .5398  .6569  .0852  .186 Uiso calc R 1 . . H
  H19C  .5354  .7591  .1546  .186 Uiso calc R 1 . . H
  C20  .4721(3)  .4651(3)  .1614(3)  .1181(13) Uani d . 1 . . C
  H20A  .4876  .4034  .2081  .177 Uiso calc R 1 . . H
  H20B  .4981  .4367  .1148  .177 Uiso calc R 1 . . H
  H20C  .3937  .4793  .1360  .177 Uiso calc R 1 . . H
  C21  .77785(15)  .60106(17)  .74565(12)  .0482(4) Uani d . 1 . . C
  O22  .70216(15)  .53935(13)  .68431(10)  .0721(5) Uani d . 1 . . O
  H22  .7081  .4653  .6973  .108 Uiso calc R 1 . . H
  O23  .85215(17)  .55460(14)  .80546(13)  .0953(7) Uani d . 1 . . O
  C24  .76775(15)  .74215(17)  .73412(12)  .0467(4) Uani d . 1 . . C
  O25  .79236(14)  .80095(12)  .80753(9)  .0648(4) Uani d . 1 . . O
  O26  .74117(14)  .78509(13)  .65732(9)  .0637(4) Uani d . 1 . . O
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
  C1  .0469(9)  .0465(9)  .0387(8)  -.0009(7)  .0246(7)  -.0002(7)
  C2  .0535(10)  .0598(11)  .0416(9)  -.0067(9)  .0247(8)  -.0058(8)
  C3  .0747(14)  .0723(14)  .0567(11)  -.0017(11)  .0303(10)  -.0218(10)
  C4  .0731(14)  .0723(14)  .0705(14)  .0133(12)  .0394(11)  -.0107(11)
  C5  .0515(11)  .0624(12)  .0575(11)  .0069(9)  .0300(9)  .0056(9)
  C6  .0468(10)  .0522(10)  .0466(9)  -.0032(8)  .0224(8)  -.0020(8)
  O7  .0435(7)  .0703(9)  .0428(7)  .0056(6)  .0171(5)  -.0131(6)
  C8  .0427(9)  .0455(9)  .0412(9)  -.0031(7)  .0189(7)  -.0043(7)
  C9  .0433(9)  .0375(8)  .0410(8)  .0000(7)  .0198(7)  .0004(7)
  C10  .0401(9)  .0352(8)  .0426(9)  .0032(7)  .0194(7)  -.0019(6)
  N11  .0397(7)  .0335(7)  .0403(7)  -.0019(6)  .0163(6)  .0002(5)
  C12  .0494(10)  .0468(10)  .0489(10)  -.0020(8)  .0280(8)  .0046(8)
  C13  .0875(17)  .0946(18)  .0483(12)  -.0013(14)  .0327(11)  -.0068(11)
  C14  .0551(13)  .0812(16)  .108(2)  .0007(12)  .0449(13)  .0147(14)
  C15  .1012(18)  .0487(12)  .0839(16)  -.0110(12)  .0533(14)  .0125(11)
  O16  .0537(7)  .0382(6)  .0436(7)  .0029(5)  .0141(6)  -.0013(5)
  C17  .0545(13)  .101(2)  .0915(17)  .0130(13)  .0333(12)  -.0015(15)
  C18  .0529(11)  .0935(17)  .0503(11)  -.0119(11)  .0214(9)  -.0226(11)
  C19  .0677(18)  .110(3)  .162(3)  -.0003(18)  .000(2)  .045(3)
  C20  .091(2)  .110(2)  .125(3)  -.043(2)  .0025(19)  .010(2)
  C21  .0536(11)  .0395(9)  .0423(9)  -.0006(8)  .0055(8)  -.0006(7)
  O22  .0844(11)  .0421(7)  .0607(9)  -.0065(7)  -.0103(8)  -.0017(6)
  O23  .0957(13)  .0426(8)  .0944(12)  .0002(8)  -.0325(10)  .0086(8)
  C24  .0487(10)  .0404(9)  .0418(9)  .0016(7)  .0044(7)  .0021(7)
  O25  .0940(11)  .0405(7)  .0430(7)  .0118(7)  .0031(7)  -.0015(5)
  O26  .0825(10)  .0512(8)  .0475(8)  .0060(7)  .0107(7)  .0085(6)
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
  C1 O7 . 1.371(2) ?
  C1 C6 . 1.386(3) ?
  C1 C2 . 1.404(2) ?
  C2 C3 . 1.376(3) ?
  C2 C18 . 1.517(3) ?
  C3 C4 . 1.388(3) ?
  C3 H3 .  .93 ?
  C4 C5 . 1.376(3) ?
  C4 H4 .  .93 ?
  C5 C6 . 1.389(3) ?
  C5 C17 . 1.518(3) ?
  C6 H6 .  .93 ?
  O7 C8 . 1.424(2) ?
  C8 C9 . 1.519(2) ?
  C8 H8A .  .97 ?
  C8 H8B .  .97 ?
  C9 O16 . 1.408(2) ?
  C9 C10 . 1.511(2) ?
  C9 H9 .  .98 ?
  C10 N11 . 1.487(2) ?
  C10 H10A .  .97 ?
  C10 H10B .  .97 ?
  N11 C12 . 1.518(2) ?
  N11 H11A .  .90 ?
  N11 H11B .  .90 ?
  C12 C15 . 1.511(3) ?
  C12 C14 . 1.522(3) ?
  C12 C13 . 1.523(3) ?
  C13 H13A .  .96 ?
  C13 H13B .  .96 ?
  C13 H13C .  .96 ?
  C14 H14A .  .96 ?
  C14 H14B .  .96 ?
  C14 H14C .  .96 ?
  C15 H15A .  .96 ?
  C15 H15B .  .96 ?
  C15 H15C .  .96 ?
  O16 H16 .  .82 ?
  C17 H17A .  .96 ?
  C17 H17B .  .96 ?
  C17 H17C .  .96 ?
  C18 C19 . 1.499(4) ?
  C18 C20 . 1.501(4) ?
  C18 H18 .  .98 ?
  C19 H19A .  .96 ?
  C19 H19B .  .96 ?
  C19 H19C .  .96 ?
  C20 H20A .  .96 ?
  C20 H20B .  .96 ?
  C20 H20C .  .96 ?
  C21 O23 . 1.193(2) ?
  C21 O22 . 1.291(2) ?
  C21 C24 . 1.529(3) ?
  O22 H22 .  .82 ?
  C24 O26 . 1.228(2) ?
  C24 O25 . 1.259(2) ?