#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006995.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_2006995
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  231
_journal_page_last  233
_publ_section_title
;
The Effect of 3-Substitution on the Structures of Pyrrole-2-carbaldehydes
;
_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
  'Despinoy, Xavier L.M.'
  'Harris, Steven G.'
  'McNab, Hamish'
  'Parsons, Simon'
  'Withell, Kirsti'
_chemical_formula_sum  'C6 H7 N O2'
_chemical_formula_weight  125.13
_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  6.9093(9)
_cell_length_b  12.380(2)
_cell_length_c  7.3256(11)
_cell_angle_alpha  90.00
_cell_angle_beta  107.781(10)
_cell_angle_gamma  90.00
_cell_volume  596.7(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  220.0(2)
_exptl_crystal_density_diffrn  1.393
_diffrn_ambient_temperature  220.0(2)
_refine_ls_R_factor_obs  .0422
_refine_ls_wR_factor_obs  .0950
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  N1  .7507(3)  .60958(14)  .4914(3)  .0331(5) Uani d . 1 . N
  H1  .897(4)  .592(2)  .552(4)  .052(7) Uiso d . 1 . H
  C2  .6183(3)  .5550(2)  .3392(3)  .0289(5) Uani d . 1 . C
  C3  .4315(3)  .6075(2)  .2976(3)  .0294(5) Uani d . 1 . C
  C4  .4525(3)  .6942(2)  .4249(4)  .0326(6) Uani d . 1 . C
  H4  .349(4)  .7433(18)  .426(3)  .034(6) Uiso d . 1 . H
  C5  .6496(4)  .6920(2)  .5422(4)  .0362(6) Uani d . 1 . C
  H5  .723(4)  .738(2)  .654(4)  .046(7) Uiso d . 1 . H
  C6  .6715(3)  .4602(2)  .2557(3)  .0313(6) Uani d . 1 . C
  H6  .554(3)  .4291(18)  .156(4)  .035(6) Uiso d . 1 . H
  O7  .8387(2)  .41711(11)  .3025(3)  .0384(5) Uani d . 1 . O
  O8  .2674(2)  .57468(12)  .1551(2)  .0384(5) Uani d . 1 . O
  C9  .0837(3)  .6322(2)  .1359(4)  .0420(7) Uani d . 1 . C
  H91  -.025(4)  .600(2)  .034(4)  .053(8) Uiso d . 1 . H
  H92  .103(4)  .713(2)  .113(4)  .053(7) Uiso d . 1 . H
  H93  .040(4)  .623(2)  .251(4)  .058(8) Uiso d . 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  .0346(10)  .0288(10)  .0365(12)  -.0009(8)  .0116(9)  -.0011(9)
  C2  .0341(11)  .0248(11)  .0286(11)  .0000(9)  .0107(9)  .0020(10)
  C3  .0352(11)  .0252(11)  .0297(13)  -.0007(8)  .0130(10)  .0035(9)
  C4  .0373(11)  .0247(11)  .0404(13)  .0029(9)  .0187(10)  .0021(11)
  C5  .0442(12)  .0274(11)  .0407(14)  -.0027(10)  .0185(11)  -.0056(11)
  C6  .0347(11)  .0264(11)  .0330(13)  .0010(9)  .0107(10)  .0014(10)
  O7  .0366(8)  .0332(8)  .0447(11)  .0075(6)  .0114(7)  -.0025(8)
  O8  .0351(8)  .0370(9)  .0398(10)  .0064(6)  .0066(7)  -.0035(8)
  C9  .0323(12)  .0404(15)  .055(2)  .0032(10)  .0151(12)  .0012(13)
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 . 1.352(3) ?
  N1 C2 . 1.383(3) ?
  N1 H1 .  .99(2) ?
  C2 C3 . 1.393(3) ?
  C2 C6 . 1.423(3) ?
  C3 O8 . 1.348(3) ?
  C3 C4 . 1.400(3) ?
  C4 C5 . 1.371(4) ?
  C4 H4 .  .94(2) ?
  C5 H5 . 1.00(3) ?
  C6 O7 . 1.223(3) ?
  C6 H6 .  .99(2) ?
  O8 C9 . 1.425(3) ?
  C9 H91 .  .97(3) ?
  C9 H92 . 1.03(3) ?
  C9 H93 .  .98(3) ?