#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200262.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_2200262
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o404
_journal_page_last  o405
_publ_section_title
;
Methyl (4-formyl-2-methoxycarbonylpyrrol-1-yl)acetate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  "J\'an Lokaj"
  'Viktor Kettmann'
  'Viktor Milata'
  "Jarmila \<Stetinov\'a"
  'Ognyan Petrov'
_chemical_formula_moiety  'C10 H11 N O5'
_chemical_formula_sum  'C10 H11 N O5'
_chemical_formula_iupac  'C10 H11 N O5'
_chemical_formula_weight  225.20
_chemical_melting_point  344
_symmetry_cell_setting  'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  5.1010(10)
_cell_length_b  20.098(4)
_cell_length_c  10.461(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.31(3)
_cell_angle_gamma  90.00
_cell_volume  1072.4(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.395
_exptl_crystal_density_meas  1.390(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  .2943(3)  .12052(8)  .80735(14)  .0450(4) Uani d . 1 . . N
  C2  .1398(4)  .16218(10)  .74159(19)  .0498(5) Uani d . 1 . . C
  H2  .0092  .1888  .7765  .060 Uiso calc R 1 . . H
  C3  .2043(4)  .15949(10)  .61475(19)  .0477(5) Uani d . 1 . . C
  C4  .4091(4)  .11323(10)  .60355(18)  .0479(5) Uani d . 1 . . C
  H4  .4922  .1007  .5284  .057 Uiso calc R 1 . . H
  C5  .4638(4)  .09007(10)  .72282(19)  .0448(5) Uani d . 1 . . C
  C6  .2765(4)  .11229(11)  .94437(17)  .0497(5) Uani d . 1 . . C
  H6A  .2953  .0655  .9655  .060 Uiso calc R 1 . . H
  H6B  .1049  .1267  .9727  .060 Uiso calc R 1 . . H
  C7  .4831(4)  .15139(10) 1.01312(18)  .0460(5) Uani d . 1 . . C
  O8  .6520(3)  .18302(8)  .96487(14)  .0616(4) Uani d . 1 . . O
  O9  .4461(3)  .14596(9) 1.13692(13)  .0720(5) Uani d . 1 . . O
  C10  .6268(5)  .18183(15) 1.2185(2)  .0805(8) Uani d . 1 . . C
  H10A  .8034  .1704 1.1962  .121 Uiso calc R 1 . . H
  H10B  .5958  .1701 1.3061  .121 Uiso calc R 1 . . H
  H10C  .6012  .2288 1.2074  .121 Uiso calc R 1 . . H
  C11  .0775(5)  .19716(12)  .5157(2)  .0635(6) Uani d . 1 . . C
  H11  -.0567  .2256  .5403  .076 Uiso calc R 1 . . H
  O12  .1289(4)  .19528(9)  .40404(15)  .0766(5) Uani d . 1 . . O
  C13  .6579(4)  .04184(10)  .7639(2)  .0520(5) Uani d . 1 . . C
  O14  .7106(3)  .02797(8)  .87220(16)  .0720(5) Uani d . 1 . . O
  O15  .7758(3)  .01473(8)  .66302(16)  .0695(5) Uani d . 1 . . O
  C16  .9699(5)  -.03517(12)  .6895(3)  .0785(8) Uani d . 1 . . C
  H16A 1.0705  -.0224  .7633  .118 Uiso calc R 1 . . H
  H16B 1.0841  -.0395  .6173  .118 Uiso calc R 1 . . H
  H16C  .8850  -.0770  .7055  .118 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  .0446(9)  .0509(10)  .0394(9)  -.0022(8)  -.0019(7)  -.0001(7)
  C2  .0488(12)  .0506(12)  .0501(12)  .0033(10)  -.0034(9)  -.0049(10)
  C3  .0530(12)  .0467(11)  .0433(11)  .0024(10)  -.0056(9)  -.0018(9)
  C4  .0530(12)  .0497(12)  .0411(11)  .0004(10)  .0021(9)  -.0012(9)
  C5  .0442(11)  .0437(11)  .0464(11)  -.0007(9)  .0002(9)  -.0031(9)
  C6  .0500(12)  .0583(13)  .0407(10)  -.0067(10)  .0018(9)  -.0002(10)
  C7  .0465(11)  .0538(12)  .0378(11)  .0054(10)  .0012(9)  .0002(9)
  O8  .0600(9)  .0771(11)  .0477(8)  -.0199(9)  .0024(7)  -.0042(8)
  O9  .0738(11)  .1043(14)  .0378(8)  -.0282(10)  .0023(7)  -.0020(8)
  C10  .0829(18)  .117(2)  .0412(12)  -.0255(17)  -.0112(12)  -.0085(14)
  C11  .0726(16)  .0617(15)  .0562(15)  .0090(12)  -.0072(12)  .0002(11)
  O12  .0946(13)  .0822(13)  .0529(10)  .0120(10)  -.0073(9)  .0122(9)
  C13  .0526(12)  .0434(11)  .0601(14)  -.0018(10)  -.0019(11)  .0037(10)
  O14  .0794(12)  .0724(11)  .0640(10)  .0169(9)  -.0072(9)  .0138(9)
  O15  .0736(11)  .0632(10)  .0717(11)  .0216(9)  .0060(9)  -.0035(8)
  C16  .0670(16)  .0527(14)  .116(2)  .0178(13)  .0104(15)  -.0018(15)
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 C2 . 1.338(3) yes
  N1 C5 . 1.383(2) yes
  N1 C6 . 1.446(2) yes
  C2 C3 . 1.370(3) yes
  C2 H2 .  .9300 ?
  C3 C4 . 1.404(3) yes
  C3 C11 . 1.434(3) yes
  C4 C5 . 1.359(3) yes
  C4 H4 .  .9300 ?
  C5 C13 . 1.449(3) yes
  C6 C7 . 1.496(3) ?
  C6 H6A .  .9700 ?
  C6 H6B .  .9700 ?
  C7 O8 . 1.186(2) ?
  C7 O9 . 1.314(2) ?
  O9 C10 . 1.446(3) ?
  C10 H10A .  .9600 ?
  C10 H10B .  .9600 ?
  C10 H10C .  .9600 ?
  C11 O12 . 1.199(3) yes
  C11 H11 .  .9300 ?
  C13 O14 . 1.196(3) yes
  C13 O15 . 1.334(3) ?
  O15 C16 . 1.435(3) ?
  C16 H16A .  .9600 ?
  C16 H16B .  .9600 ?
  C16 H16C .  .9600 ?
_cod_database_code 2200262