#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008198.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_2008198
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  211
_journal_page_last  213
_publ_section_title
;
3-(3-Indolyl)acrylamide
;
loop_
_publ_author_name
  'Leopoldo Suescun'
  "Ra\'ul A. Mariezcurrena"
  "Alvaro W. Mombr\'u"
  'Danilo Davyt'
  'Eduardo Manta'
_chemical_formula_sum  'C11 H10 N2 O'
_chemical_formula_weight  186.21
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
  '-x+1/2, -y, z+1/2'
  '-x, -y, -z'
  '-x-1/2, y-1/2, z'
  'x, -y-1/2, z-1/2'
  'x-1/2, y, -z-1/2'
_cell_length_a  14.283(2)
_cell_length_b  17.083(4)
_cell_length_c  7.723(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1884.5(8)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.313
_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 0.39050(13) 0.49834(13) 0.5299(3) 0.0450(6) Uani d . 1 . . N
  H1 0.4212(19) 0.5445(16) 0.538(3) 0.062(9) Uiso d . 1 . . H
  C2 0.33053(16) 0.47748(15) 0.4017(3) 0.0422(6) Uani d . 1 . . C
  H2 0.3298(16) 0.5065(13) 0.294(3) 0.045(7) Uiso d . 1 . . H
  C3 0.27882(15) 0.41317(14) 0.4497(3) 0.0376(6) Uani d . 1 . . C
  C4 0.28323(17) 0.33788(15) 0.7469(4) 0.0440(6) Uani d . 1 . . C
  H4 0.2351(15) 0.2977(13) 0.723(3) 0.041(6) Uiso d . 1 . . H
  C5 0.32563(19) 0.33895(16) 0.9077(4) 0.0490(7) Uani d . 1 . . C
  H5 0.3041(17) 0.2980(15) 0.994(3) 0.062(8) Uiso d . 1 . . H
  C6 0.39372(19) 0.39436(17) 0.9487(4) 0.0522(7) Uani d . 1 . . C
  H6 0.4205(18) 0.3944(17) 1.067(3) 0.069(9) Uiso d . 1 . . H
  C7 0.42152(18) 0.44946(17) 0.8301(4) 0.0486(7) Uani d . 1 . . C
  H7 0.4675(19) 0.4930(18) 0.852(4) 0.076(9) Uiso d . 1 . . H
  C8 0.37810(15) 0.44853(14) 0.6688(3) 0.0390(6) Uani d . 1 . . C
  C9 0.30863(14) 0.39378(13) 0.6235(3) 0.0349(5) Uani d . 1 . . C
  C10 0.20572(16) 0.38096(14) 0.3424(3) 0.0400(6) Uani d . 1 . . C
  H10 0.2025(14) 0.4012(13) 0.222(3) 0.045(7) Uiso d . 1 . . H
  C11 0.14090(16) 0.32824(14) 0.3827(3) 0.0398(6) Uani d . 1 . . C
  H11 0.1377(15) 0.3036(13) 0.493(3) 0.040(6) Uiso d . 1 . . H
  C12 0.06836(17) 0.30522(14) 0.2573(4) 0.0398(6) Uani d . 1 . . C
  N13 0.01558(16) 0.24401(15) 0.3026(3) 0.0503(6) Uani d . 1 . . N
  H13A 0.0236(17) 0.2170(16) 0.408(4) 0.061(9) Uiso d . 1 . . H
  H13B -0.0290(19) 0.2282(17) 0.226(4) 0.081(10) Uiso d . 1 . . H
  O14 0.05582(13) 0.34016(11) 0.1189(2) 0.0542(5) Uani d . 1 . . O
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 0.0360(10) 0.0435(13) 0.0554(14) -0.0102(10) -0.0058(11) 0.0014(11)
  C2 0.0370(13) 0.0454(15) 0.0443(15) -0.0012(11) -0.0008(12) 0.0048(13)
  C3 0.0327(11) 0.0395(14) 0.0405(14) 0.0006(11) -0.0035(10) -0.0041(11)
  C4 0.0398(14) 0.0422(15) 0.0499(16) -0.0025(13) 0.0012(12) -0.0013(14)
  C5 0.0510(15) 0.0490(17) 0.0471(16) 0.0045(14) 0.0024(14) 0.0040(14)
  C6 0.0562(16) 0.0562(18) 0.0441(16) 0.0090(15) -0.0063(14) -0.0083(15)
  C7 0.0422(14) 0.0463(17) 0.0573(17) -0.0010(13) -0.0107(13) -0.0103(14)
  C8 0.0327(11) 0.0394(14) 0.0450(14) 0.0007(11) -0.0010(11) -0.0040(12)
  C9 0.0280(11) 0.0336(13) 0.0431(13) 0.0023(11) 0.0006(11) -0.0052(11)
  C10 0.0388(13) 0.0375(14) 0.0438(15) 0.0028(11) -0.0040(11) -0.0026(12)
  C11 0.0400(13) 0.0436(15) 0.0357(14) -0.0031(12) -0.0049(11) -0.0036(12)
  C12 0.0396(13) 0.0366(13) 0.0432(14) -0.0001(12) -0.0046(12) -0.0040(13)
  N13 0.0520(13) 0.0500(15) 0.0489(15) -0.0149(12) -0.0115(12) 0.0023(12)
  O14 0.0627(12) 0.0513(12) 0.0487(11) -0.0125(9) -0.0154(10) 0.0037(9)
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 . 1.357(3) y
  N1 C8 . 1.381(3) y
  N1 H1 . 0.90(3) ?
  C2 C3 . 1.375(3) y
  C2 H2 . 0.97(2) ?
  C3 C10 . 1.442(3) y
  C3 C9 . 1.447(3) y
  C4 C5 . 1.382(4) y
  C4 C9 . 1.397(3) y
  C4 H4 . 0.99(2) ?
  C5 C6 . 1.393(4) y
  C5 H5 . 1.01(3) ?
  C6 C7 . 1.372(4) y
  C6 H6 . 0.99(2) ?
  C7 C8 . 1.391(3) y
  C7 H7 . 1.01(3) ?
  C8 C9 . 1.408(3) y
  C10 C11 . 1.329(3) y
  C10 H10 . 0.99(2) ?
  C11 C12 . 1.472(3) y
  C11 H11 . 0.95(2) ?
  C12 O14 . 1.238(3) y
  C12 N13 . 1.336(3) y
  N13 H13A . 0.94(3) ?
  N13 H13B . 0.91(3) ?
_cod_database_code 2008198