#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010496.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_2010496
_journal_name_full  'Acta Crystallographica'
_journal_year  1995
_journal_volume  C51
_journal_page_first  322
_journal_page_last  324
_publ_section_title
;
Polymorph (II) of Methyl 3-(4-Ethoxy-\a-hydroxyiminobenzyl)-1,2,2-trimethyl-
cyclopentanecarboxylate
;
loop_
_publ_author_name
  'Nurit, J.'
  'Rambaud, J.'
  'Pauvert, B.'
  'Doumbia, O.'
  'T\'erol, A.'
  'Chevallet, P.'
  'Declercq, J.-P.'
_chemical_formula_sum  'C19 H27 N1 O4'
_chemical_formula_weight  333.428
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,1/2+z'
  '-x,-y,-z'
  '-x,y,1/2-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,1/2-z'
_cell_length_a  24.179(2)
_cell_length_b  11.2030(10)
_cell_length_c  17.286(2)
_cell_angle_alpha  90
_cell_angle_beta  125.620(10)
_cell_angle_gamma  90
_cell_volume  3806.0(10)
_cell_formula_units_Z  8
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.16
_refine_ls_R_factor_obs  0.058
_refine_ls_wR_factor_obs  0.088
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  C(1) -.74840(10)
  .4269(2) -.34020(10)
  C(11) -.77060(10)
  .5256(2) -.4123(2)
  C(12) -.80010(10)
  .3248(3) -.3881(2)
  C(2) -.67300(10)
  .3861(2) -.29620(10)
  C(21) -.6679(2) .2891(4) -.3538(2)
  C(22) -.6304(2) .4922(4) -.2858(3)
  C(3) -.65010(10)
  .3388(2) -.1977(2)
  C(31) -.57420(10)
  .3175(2) -.1278(2)
  C(32) -.54540(10)
  .2011(2) -.12930(10)
  C(33) -.48780(10)
  .1941(2) -.1294(2)
  C(34) -.46220(10)
  .0851(2) -.1304(2)
  C(35) -.49150(10)
  -.0197(2) -.12880(10)
  C(36) -.54870(10)
  -.0145(2) -.12830(10)
  C(37) -.57500(10)
  .0953(2) -.12860(10)
  C(38) -.48720(10)
  -.2329(2) -.1218(2)
  C(39) -.4400(2) -.3292(3) -.1101(2)
  C(4) -.68230(10)
  .4236(3) -.16550(10)
  C(41) -.7948(2) .5745(4) -.5622(2)
  C(5) -.74600(10)
  .4711(3) -.2542(2)
  N -.53920(10)
  .4027(2) -.07070(10)
  O(1) -.46070(10)
  -.12230(10)
  -.12690(10)
  O(2) -.46870(10)
  .37770(10)
  -.00670(10)
  O(3) -.78080(10)
  .6272(2) -.4026(2)
  O(4) -.77770(10)
  .4869(2) -.49090(10)
  H34 -.41850(10)
  .0814(2) -.1325(2)
  H33 -.46330(10)
  .2751(2) -.1289(2)
  H37 -.61960(10)
  .0988(2) -.1285(2)
  H36 -.57240(10)
  -.0957(2) -.1276(2)
  H3 -.6734(11) .262(2)  -.2071(15)
  H4 -.64790(10)
  .4960(3) -.1247(2)
  H4' -.69440(10)
  .3765(3) -.1227(2)
  H5 -.79000(10)
  .4388(3) -.2589(2)
  H5' -.74560(10)
  .5675(3) -.2527(2)
  H38 -.49010(10)
  -.2327(2) -.0618(2)
  H38' -.53730(10)
  -.2471(2) -.1865(2)
  H39 -.4589(2) -.4149(3) -.1062(2)
  H39' -.3899(2) -.3140(3) -.0455(2)
  H39" -.4372(2) -.3283(3) -.1703(2)
  H21 -.6984(2) .2133(4) -.3618(2)
  H21' -.6155(2) .2618(4) -.3171(2)
  H21" -.6861(2) .3236(4) -.4232(2)
  H22 -.63390(10)
  .5611(3) -.2452(3)
  H22' -.64860(10)
  .5264(3) -.3553(3)
  H22" -.57800(10)
  .4646(3) -.2492(3)
  H12 -.78500(10)
  .2533(3) -.3377(2)
  H12' -.80160(10)
  .2928(3) -.4481(2)
  H12" -.84990(10)
  .3568(3) -.4123(2)
  H41 -.7988(2) .5319(4) -.6218(2)
  H41' -.7556(2) .6420(4) -.5322(2)
  H41" -.8429(2) .6154(4) -.5868(2)
  H -.438(2)  .465(4)  .056(3)
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
  C(34) C(35) . . 1.380(3) yes
  C(36) C(35) . . 1.388(3) yes
  O(1) C(35) . . 1.359(3) yes
  C(33) C(34) . . 1.374(3) yes
  C(32) C(33) . . 1.396(3) yes
  C(37) C(32) . . 1.388(3) yes
  C(31) C(32) . . 1.484(3) yes
  C(36) C(37) . . 1.384(3) yes
  C(3) C(31) . . 1.518(2) yes
  N C(31) . . 1.274(2) yes
  C(4) C(3) . . 1.522(3) yes
  C(2) C(3) . . 1.547(3) yes
  C(5) C(4) . . 1.502(3) yes
  C(1) C(5) . . 1.537(3) yes
  C(2) C(1) . . 1.580(2) yes
  C(12) C(1) . . 1.533(3) yes
  C(11) C(1) . . 1.512(3) yes
  C(21) C(2) . . 1.525(3) yes
  C(22) C(2) . . 1.513(4) yes
  C(39) C(38) . . 1.496(3) yes
  O(1) C(38) . . 1.421(3) yes
  O(3) C(11) . . 1.197(3) yes
  O(4) C(11) . . 1.338(3) yes
  O(4) C(41) . . 1.435(3) yes
  O(2) N . . 1.417(2) yes
  H34 C(34) . . 1.080 no
  H33 C(33) . . 1.080 no
  H37 C(37) . . 1.080 no
  H36 C(36) . . 1.080 no
  H3 C(3) . . 0.993 no
  H4 C(4) . . 1.080 no
  H4' C(4) . . 1.080 no
  H5 C(5) . . 1.080 no
  H5' C(5) . . 1.080 no
  H38 C(38) . . 1.080 no
  H38' C(38) . . 1.080 no
  H39 C(39) . . 1.080 no
  H39' C(39) . . 1.080 no
  H39" C(39) . . 1.080 no
  H21 C(21) . . 1.080 no
  H21' C(21) . . 1.080 no
  H21" C(21) . . 1.080 no
  H22 C(22) . . 1.080 no
  H22' C(22) . . 1.080 no
  H22" C(22) . . 1.080 no
  H12 C(12) . . 1.080 no
  H12' C(12) . . 1.080 no
  H12" C(12) . . 1.080 no
  H41 C(41) . . 1.080 no
  H41' C(41) . . 1.080 no
  H41" C(41) . . 1.080 no
  H O(2) . . 1.317 no