#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012145.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_2012145
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  973
_journal_page_last  974
_publ_section_title
;
Dimethyl 2-[(2-Methoxycarbonyl-1-methoxycarbonylmethyl-4-pyrrolyl)methylene]-
propanedioate
;
loop_
_publ_author_name
  'Lokaj, Jan'
  'Kettmann, Viktor'
  'Milata, Viktor'
  'Hodul, Pavol'
  'Kotta\<s, Peter'
  'Petrov, Ognyan'
_chemical_formula_moiety  'C15 H17 N O8 '
_chemical_formula_sum  'C15 H17 N O8 '
_chemical_formula_weight  339.30
_chemical_melting_point  411
_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  9.906(4)
_cell_length_b  12.528(5)
_cell_length_c  13.991(5)
_cell_angle_alpha  90.00
_cell_angle_beta  105.44(4)
_cell_angle_gamma  90.00
_cell_volume  1673.7(11)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.347
_exptl_crystal_density_meas  1.350(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
  N1  -.1372(2)  .13077(19)  .59636(18)  .0661(7) Uani d . 1 . . N
  C2  .0084(3)  .1083(2)  .6196(2)  .0634(7) Uani d . 1 . . C
  C3  .0218(3)  -.0002(2)  .62588(19)  .0602(7) Uani d . 1 . . C
  H3  .1059  -.0375  .6392  .072 Uiso calc R 1 . . H
  C4  -.1144(3)  -.0473(2)  .60868(19)  .0557(7) Uani d . 1 . . C
  C5  -.2090(3)  .0374(2)  .5890(2)  .0646(8) Uani d . 1 . . C
  H5  -.3060  .0311  .5734  .078 Uiso calc R 1 . . H
  C6  -.2020(3)  .2372(2)  .5814(2)  .0645(8) Uani d . 1 . . C
  H6A  -.1574  .2829  .6368  .077 Uiso calc R 1 . . H
  H6B  -.3004  .2313  .5792  .077 Uiso calc R 1 . . H
  C7  -.1875(3)  .2869(2)  .4857(2)  .0610(7) Uani d . 1 . . C
  O8  -.1687(2)  .23988(18)  .41503(16)  .0775(6) Uani d . 1 . . O
  O9  -.2007(2)  .39301(16)  .48993(16)  .0778(6) Uani d . 1 . . O
  C10  -.1805(5)  .4537(3)  .4061(3)  .1008(12) Uani d . 1 . . C
  H10A  -.1839  .5286  .4195  .151 Uiso calc R 1 . . H
  H10B  -.2533  .4361  .3477  .151 Uiso calc R 1 . . H
  H10C  -.0911  .4363  .3957  .151 Uiso calc R 1 . . H
  C11  .1130(3)  .1929(2)  .6296(2)  .0634(7) Uani d . 1 . . C
  O12  .0870(2)  .28645(18)  .61594(18)  .0885(7) Uani d . 1 . . O
  O13  .2428(2)  .15240(15)  .65611(16)  .0718(6) Uani d . 1 . . O
  C14  .3556(3)  .2324(3)  .6720(3)  .0883(10) Uani d . 1 . . C
  H14A  .4443  .1981  .6989  .133 Uiso calc R 1 . . H
  H14B  .3412  .2857  .7176  .133 Uiso calc R 1 . . H
  H14C  .3547  .2654  .6100  .133 Uiso calc R 1 . . H
  C15  -.1410(3)  -.1606(2)  .6151(2)  .0612(7) Uani d . 1 . . C
  H15  -.0639  -.2047  .6202  .073 Uiso calc R 1 . . H
  C16  -.2598(3)  -.2109(2)  .6149(2)  .0614(7) Uani d . 1 . . C
  C17  -.3979(3)  -.1538(2)  .6029(2)  .0634(7) Uani d . 1 . . C
  O18  -.4825(2)  -.13889(18)  .52388(17)  .0853(7) Uani d . 1 . . O
  O19  -.4141(2)  -.12245(17)  .68969(15)  .0768(6) Uani d . 1 . . O
  C20  -.5433(4)  -.0646(3)  .6862(3)  .0934(11) Uani d . 1 . . C
  H20A  -.5433  -.0427  .7519  .140 Uiso calc R 1 . . H
  H20B  -.6222  -.1103  .6597  .140 Uiso calc R 1 . . H
  H20C  -.5494  -.0029  .6447  .140 Uiso calc R 1 . . H
  C21  -.2585(3)  -.3296(2)  .6261(2)  .0657(8) Uani d . 1 . . C
  O22  -.1547(2)  -.38419(18)  .6431(2)  .0980(9) Uani d . 1 . . O
  O23  -.3874(2)  -.36713(16)  .62029(18)  .0809(7) Uani d . 1 . . O
  C24  -.3958(4)  -.4819(2)  .6340(3)  .0881(10) Uani d . 1 . . C
  H24A  -.4919  -.5022  .6250  .132 Uiso calc R 1 . . H
  H24B  -.3426  -.5008  .6998  .132 Uiso calc R 1 . . H
  H24C  -.3586  -.5185  .5864  .132 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  .0551(14)  .0702(16)  .0712(15)  .0083(12)  .0139(11)  .0047(11)
  C2  .0516(16)  .0723(18)  .0636(17)  .0062(14)  .0109(13)  .0037(13)
  C3  .0574(17)  .0643(18)  .0593(16)  .0036(13)  .0161(13)  .0046(12)
  C4  .0457(14)  .0630(16)  .0562(14)  .0080(12)  .0098(12)  .0058(12)
  C5  .0611(17)  .0661(18)  .0643(17)  .0010(14)  .0127(14)  -.0020(13)
  C6  .0651(18)  .0544(16)  .0742(18)  .0025(13)  .0189(15)  .0027(12)
  C7  .0565(16)  .0506(16)  .0738(19)  .0044(12)  .0134(14)  .0075(13)
  O8  .0826(15)  .0781(15)  .0743(13)  -.0006(11)  .0249(12)  -.0044(11)
  O9  .0930(16)  .0580(12)  .0848(14)  .0073(11)  .0279(12)  .0055(10)
  C10  .130(3)  .073(2)  .110(3)  .012(2)  .049(3)  .0248(19)
  C11  .0562(17)  .0620(18)  .0729(18)  .0063(14)  .0183(14)  .0026(14)
  O12  .0713(14)  .0657(14)  .124(2)  .0052(11)  .0177(13)  .0103(12)
  O13  .0572(12)  .0666(13)  .0855(14)  -.0003(10)  .0088(10)  -.0014(10)
  C14  .063(2)  .102(3)  .093(2)  -.0203(18)  .0091(18)  -.0061(19)
  C15  .0535(16)  .0565(16)  .0681(17)  .0061(13)  .0065(13)  .0057(13)
  C16  .0578(17)  .0559(16)  .0659(17)  .0089(13)  .0083(14)  .0016(12)
  C17  .0523(16)  .0673(18)  .0666(18)  .0009(14)  .0087(14)  .0002(14)
  O18  .0612(13)  .1110(19)  .0760(14)  .0201(12)  .0048(11)  -.0046(12)
  O19  .0692(14)  .0845(15)  .0759(14)  .0167(11)  .0180(11)  -.0029(10)
  C20  .084(2)  .090(2)  .111(3)  .0199(19)  .034(2)  -.018(2)
  C21  .0570(17)  .0631(18)  .0725(19)  .0030(14)  .0095(14)  -.0012(14)
  O22  .0581(14)  .0657(14)  .162(2)  .0134(11)  .0152(14)  .0152(13)
  O23  .0642(14)  .0687(14)  .1133(18)  -.0020(10)  .0297(12)  .0048(11)
  C24  .098(3)  .067(2)  .102(3)  -.0158(19)  .030(2)  .0102(17)
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 C5 . 1.358(4) yes
  N1 C2 . 1.420(4) yes
  N1 C6 . 1.470(3) yes
  C2 C3 . 1.366(4) yes
  C2 C11 . 1.462(4) yes
  C3 C4 . 1.433(4) yes
  C3 H3 .  .9300 ?
  C4 C5 . 1.394(4) yes
  C4 C15 . 1.451(4) yes
  C5 H5 .  .9300 ?
  C6 C7 . 1.517(4) ?
  C6 H6A .  .9700 ?
  C6 H6B .  .9700 ?
  C7 O8 . 1.208(3) ?
  C7 O9 . 1.338(3) ?
  O9 C10 . 1.455(4) ?
  C10 H10A .  .9600 ?
  C10 H10B .  .9600 ?
  C10 H10C .  .9600 ?
  C11 O12 . 1.204(3) ?
  C11 O13 . 1.340(3) ?
  O13 C14 . 1.472(4) ?
  C14 H14A .  .9600 ?
  C14 H14B .  .9600 ?
  C14 H14C .  .9600 ?
  C15 C16 . 1.334(4) yes
  C15 H15 .  .9300 ?
  C16 C21 . 1.494(4) yes
  C16 C17 . 1.513(4) yes
  C17 O18 . 1.211(3) ?
  C17 O19 . 1.326(3) ?
  O19 C20 . 1.460(4) ?
  C20 H20A .  .9600 ?
  C20 H20B .  .9600 ?
  C20 H20C .  .9600 ?
  C21 O22 . 1.205(3) ?
  C21 O23 . 1.342(3) ?
  O23 C24 . 1.456(4) ?
  C24 H24A .  .9600 ?
  C24 H24B .  .9600 ?
  C24 H24C .  .9600 ?