#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012173.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_2012173
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1073
_journal_page_last  1074
_publ_section_title
;
Methyl isopropyl 2-methoxyiminomethyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydro-
pyridine-3,5-dicarboxylate
;
loop_
_publ_author_name
  "Vr\'abel, Viktor"
  "Lehotay, Jozef"
  "Oktavec, Drahom\'ir"
  "Marchal\'in, \<Stefan"
_chemical_formula_moiety  'C20 H23 N3 O7'
_chemical_formula_sum  'C20 H23 N3 O7'
_chemical_formula_weight  417.41
_symmetry_cell_setting  'triclinic'
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  9.563(4)
_cell_length_b  9.703(4)
_cell_length_c  12.031(6)
_cell_angle_alpha  93.99(4)
_cell_angle_beta  105.09(4)
_cell_angle_gamma  103.66(4)
_cell_volume  1037.1(8)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.337
_exptl_crystal_density_meas  1.340(10)
_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
  O1  .6623(2)  .3899(2)  .99646(18)  .0689(7) Uani d . 1 . . O
  O2  .3579(2)  -.1862(2)  .64941(18)  .0682(7) Uani d . 1 . . O
  O3  .5089(2)  .0319(2)  .69399(18)  .0748(8) Uani d . 1 . . O
  O4  -.1738(4)  -.4542(3)  .4137(3)  .1242(14) Uani d . 1 . . O
  O5  -.3094(4)  -.3256(3)  .3356(2)  .1639(17) Uani d . 1 . . O
  O6  -.0330(3)  -.2902(2)  .98875(18)  .0801(9) Uani d . 1 . . O
  O7  -.0179(2)  -.3802(2)  .81775(17)  .0577(7) Uani d . 1 . . O
  N1  .3086(3)  .0690(3)  .9697(2)  .0488(8) Uani d . 1 . . N
  H1  .348(3)  .145(3) 1.0284(19)  .049(10) Uiso d . 1 . . H
  N2  .5408(3)  .2771(3)  .9928(2)  .0530(8) Uani d . 1 . . N
  N3  -.2118(4)  -.3433(4)  .4129(3)  .0954(14) Uani d . 1 . . N
  C1  .3793(3)  .0662(3)  .8842(3)  .0403(9) Uani d . 1 . . C
  C2  .3280(3)  -.0438(3)  .7976(3)  .0367(8) Uani d . 1 . . C
  C3  .1838(3)  -.1580(4)  .7874(3)  .0417(9) Uani d . 1 . . C
  H3  .209(2)  -.245(2)  .7624(17)  .018(8) Uiso d . 1 . . H
  C4  .1427(3)  -.1573(3)  .8999(3)  .0388(9) Uani d . 1 . . C
  C5  .2011(3)  -.0458(4)  .9832(3)  .0410(9) Uani d . 1 . . C
  C6  .5079(4)  .1884(4)  .9001(3)  .0512(10) Uani d . 1 . . C
  H6  .561(3)  .202(3)  .8324(19)  .063(10) Uiso d . 1 . . H
  C7  .6918(3)  .4913(3) 1.0985(2)  .0720(11) Uani d . 1 . . C
  H7A  .7759  .5701 1.1017  .108 Uiso calc R 1 . . H
  H7B  .7143  .4453 1.1666  .108 Uiso calc R 1 . . H
  H7C  .6050  .5261 1.0952  .108 Uiso calc R 1 . . H
  C8  .4098(4)  -.0570(4)  .7115(3)  .0477(9) Uani d . 1 . . C
  C9  .4334(4)  -.2175(3)  .5645(3)  .0938(13) Uani d . 1 . . C
  H9A  .3867  -.3134  .5252  .141 Uiso calc R 1 . . H
  H9B  .5372  -.2087  .6031  .141 Uiso calc R 1 . . H
  H9C  .4264  -.1512  .5090  .141 Uiso calc R 1 . . H
  C10  .0574(3)  -.1398(4)  .6882(2)  .0373(8) Uani d . 1 . . C
  C11  -.0145(4)  -.2463(4)  .5944(3)  .0464(10) Uani d . 1 . . C
  H11  .024(3)  -.323(3)  .592(2)  .041(10) Uiso d . 1 . . H
  C12  -.1339(4)  -.2294(4)  .5107(3)  .0526(10) Uani d . 1 . . C
  C13  -.1847(4)  -.1109(5)  .5149(3)  .0598(12) Uani d . 1 . . C
  H13  -.268(3)  -.107(3)  .455(2)  .068(12) Uiso d . 1 . . H
  C14  -.1134(5)  -.0036(5)  .6053(3)  .0614(12) Uani d . 1 . . C
  H14  -.145(3)  .078(3)  .616(2)  .056(11) Uiso d . 1 . . H
  C15  .0070(4)  -.0188(4)  .6912(3)  .0486(10) Uani d . 1 . . C
  H15  .049(3)  .060(2)  .7479(18)  .034(9) Uiso d . 1 . . H
  C16  .0239(4)  -.2786(4)  .9096(3)  .0496(10) Uani d . 1 . . C
  C17  -.1482(4)  -.5021(4)  .8082(4)  .0655(12) Uani d . 1 . . C
  H17  -.137(3)  -.535(3)  .894(2)  .106(13) Uiso d . 1 . . H
  C18  -.1316(4)  -.6212(3)  .7323(3)  .0929(14) Uani d . 1 . . C
  H18A  -.0417  -.6475  .7691  .139 Uiso calc R 1 . . H
  H18B  -.1256  -.5908  .6590  .139 Uiso calc R 1 . . H
  H18C  -.2168  -.7022  .7196  .139 Uiso calc R 1 . . H
  C19  -.2868(4)  -.4518(4)  .7581(3)  .1017(14) Uani d . 1 . . C
  H19A  -.2906  -.3756  .8116  .153 Uiso calc R 1 . . H
  H19B  -.3746  -.5301  .7455  .153 Uiso calc R 1 . . H
  H19C  -.2830  -.4180  .6856  .153 Uiso calc R 1 . . H
  C20  .1670(3)  -.0251(3) 1.0975(2)  .0609(10) Uani d . 1 . . C
  H20A  .2276  .0660 1.1403  .091 Uiso calc R 1 . . H
  H20B  .1889  -.1000 1.1416  .091 Uiso calc R 1 . . H
  H20C  .0628  -.0280 1.0836  .091 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
  O1  .0657(18)  .0562(16)  .0752(18)  -.0050(15)  .0257(14)  -.0020(14)
  O2  .0645(17)  .0674(18)  .0753(17)  .0049(14)  .0420(14)  -.0139(14)
  O3  .0652(18)  .075(2)  .0792(18)  -.0077(15)  .0392(15)  -.0028(14)
  O4  .152(3)  .091(3)  .088(2)  .016(2)  -.012(2)  -.029(2)
  O5  .145(3)  .174(3)  .103(3)  .041(3)  -.068(2)  -.043(2)
  O6  .089(2)  .084(2)  .0693(18)  -.0022(15)  .0475(16)  .0172(15)
  O7  .0575(17)  .0540(17)  .0557(16)  -.0005(14)  .0181(13)  .0135(13)
  N1  .044(2)  .048(2)  .052(2)  .0080(18)  .0163(17)  -.0036(17)
  N2  .0379(18)  .047(2)  .068(2)  .0044(16)  .0090(16)  .0164(17)
  N3  .087(3)  .097(4)  .063(3)  -.006(3)  -.012(2)  -.016(3)
  C1  .034(2)  .046(3)  .047(2)  .0143(19)  .0177(19)  .0182(19)
  C2  .037(2)  .036(2)  .037(2)  .0102(18)  .0091(18)  .0066(17)
  C3  .038(2)  .046(3)  .042(2)  .012(2)  .0106(18)  .0087(19)
  C4  .031(2)  .047(2)  .037(2)  .0094(19)  .0065(18)  .0080(19)
  C5  .034(2)  .056(3)  .038(2)  .018(2)  .0112(19)  .021(2)
  C6  .044(3)  .057(3)  .050(3)  .008(2)  .016(2)  .005(2)
  C7  .074(3)  .051(2)  .076(3)  .011(2)  .002(2)  .000(2)
  C8  .036(2)  .056(3)  .048(2)  .013(2)  .0061(19)  .005(2)
  C9  .094(3)  .107(3)  .091(3)  .019(2)  .062(3)  -.023(2)
  C10  .032(2)  .041(2)  .039(2)  .0060(19)  .0126(17)  .0130(18)
  C11  .042(3)  .053(3)  .045(2)  .010(2)  .013(2)  .013(2)
  C12  .043(3)  .060(3)  .048(3)  .001(2)  .011(2)  .011(2)
  C13  .047(3)  .095(4)  .043(3)  .023(3)  .015(2)  .021(3)
  C14  .071(3)  .069(3)  .063(3)  .044(3)  .026(3)  .022(3)
  C15  .054(3)  .055(3)  .045(3)  .018(2)  .022(2)  .016(2)
  C16  .047(3)  .060(3)  .044(3)  .016(2)  .012(2)  .016(2)
  C17  .053(3)  .051(3)  .083(3)  -.006(2)  .018(2)  .028(2)
  C18  .109(3)  .060(3)  .092(3)  -.004(3)  .026(3)  -.003(2)
  C19  .054(3)  .106(3)  .128(3)  -.002(3)  .014(3)  .033(3)
  C20  .055(2)  .089(3)  .044(2)  .022(2)  .0177(19)  .0146(19)
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
  O1 N2 . 1.384(3) yes
  O1 C7 . 1.440(3) ?
  O2 C8 . 1.326(3) ?
  O2 C9 . 1.450(3) ?
  O3 C8 . 1.196(3) yes
  O4 N3 . 1.214(4) ?
  O5 N3 . 1.189(4) ?
  O6 C16 . 1.214(3) yes
  O7 C16 . 1.336(3) ?
  O7 C17 . 1.474(4) ?
  N1 C1 . 1.372(4) yes
  N1 C5 . 1.376(3) yes
  N1 H1 .  .91(2) ?
  N2 C6 . 1.280(3) ?
  N3 C12 . 1.461(4) yes
  C1 C2 . 1.341(3) yes
  C1 C6 . 1.453(4) ?
  C2 C8 . 1.467(4) ?
  C2 C3 . 1.521(4) yes
  C3 C4 . 1.505(4) yes
  C3 C10 . 1.515(4) yes
  C3 H3 .  .980(19) ?
  C4 C5 . 1.326(4) yes
  C4 C16 . 1.465(4) ?
  C5 C20 . 1.505(3) ?
  C6 H6 . 1.07(2) ?
  C7 H7A .  .9600 ?
  C7 H7B .  .9600 ?
  C7 H7C .  .9600 ?
  C9 H9A .  .9600 ?
  C9 H9B .  .9600 ?
  C9 H9C .  .9600 ?
  C10 C15 . 1.372(4) ?
  C10 C11 . 1.383(4) ?
  C11 C12 . 1.363(4) ?
  C11 H11 .  .91(2) ?
  C12 C13 . 1.352(4) ?
  C13 C14 . 1.361(5) ?
  C13 H13 .  .93(2) ?
  C14 C15 . 1.377(4) ?
  C14 H14 .  .92(2) ?
  C15 H15 .  .92(2) ?
  C17 C18 . 1.486(4) ?
  C17 C19 . 1.512(4) ?
  C17 H17 . 1.09(3) ?
  C18 H18A .  .9600 ?
  C18 H18B .  .9600 ?
  C18 H18C .  .9600 ?
  C19 H19A .  .9600 ?
  C19 H19B .  .9600 ?
  C19 H19C .  .9600 ?
  C20 H20A .  .9600 ?
  C20 H20B .  .9600 ?
  C20 H20C .  .9600 ?