#------------------------------------------------------------------------------
#$Date: 2008-11-20 21:58:43 +0200 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2009006.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_2009006
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1725
_journal_page_last  1727
_publ_section_title
;
7-Phenyl-2,3,4,5-tetrahydro-1H-1,4-diazepin-5-one
;
loop_
_publ_author_name
  'Clark, Bernard A. J.'
  'Evans, Matthew C.'
  'Lloyd, Douglas'
  'McNab, Hamish'
  'Parsons, Simon'
_chemical_formula_sum  'C11 H12 N2 O'
_chemical_formula_weight  188.23
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'I 2/a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y, -z'
  'x+1/2, y+1/2, z+1/2'
  '-x+1, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y, z'
  '-x+1/2, -y+1/2, -z+1/2'
  'x, -y+1/2, z+1/2'
_cell_length_a  12.1685(19)
_cell_length_b  13.724(2)
_cell_length_c  13.315(3)
_cell_angle_alpha  90.00
_cell_angle_beta  114.792(9)
_cell_angle_gamma  90.00
_cell_volume  2018.7(6)
_cell_formula_units_Z  8
_cell_measurement_temperature  220.0(2)
_exptl_crystal_density_diffrn  1.239
_diffrn_ambient_temperature  220.0(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  .00168(12)  -.04034(9)  .21479(11)  .0400(3) Uani d . 1 . . N
  H1  -.0539(15)  -.0827(12)  .2057(13)  .048(5) Uiso d . 1 . . H
  C2  .00199(13)  .04474(10)  .27823(12)  .0386(4) Uani d . 1 . . C
  H2A  .0710  .0409  .3508  .046 Uiso calc R 1 . . H
  H2B  -.0721  .0451  .2903  .046 Uiso calc R 1 . . H
  C3  .00966(12)  .13904(10)  .22285(12)  .0346(3) Uani d . 1 . . C
  H3A  -.0417  .1343  .1434  .041 Uiso calc R 1 . . H
  H3B  -.0213  .1923  .2527  .041 Uiso calc R 1 . . H
  N4  .13228(10)  .16128(9)  .23937(10)  .0329(3) Uani d . 1 . . N
  H4  .1569(14)  .2243(11)  .2544(12)  .037(4) Uiso d . 1 . . H
  C5  .20066(11)  .10458(10)  .20638(11)  .0307(3) Uani d . 1 . . C
  O51  .29813(8)  .13925(7)  .20970(9)  .0406(3) Uani d . 1 . . O
  C6  .16464(12)  .00686(10)  .16476(11)  .0322(3) Uani d . 1 . . C
  H6  .2112  -.0196  .1302  .039 Uiso calc R 1 . . H
  C7  .07678(11)  -.05490(9)  .16539(11)  .0300(3) Uani d . 1 . . C
  C71  .05994(13)  -.15101(9)  .10852(11)  .0318(3) Uani d . 1 . . C
  C72  -.05561(14)  -.18775(11)  .04568(12)  .0389(4) Uani d . 1 . . C
  H72  -.1239  -.1515  .0388  .047 Uiso calc R 1 . . H
  C73  -.07060(17)  -.27693(11)  -.00661(13)  .0494(4) Uani d . 1 . . C
  H73  -.1490  -.3005  -.0497  .059 Uiso calc R 1 . . H
  C74  .02877(18)  -.33158(12)  .00411(14)  .0547(5) Uani d . 1 . . C
  H74  .0183  -.3921  -.0317  .066 Uiso calc R 1 . . H
  C75  .14337(18)  -.29702(12)  .06754(15)  .0544(5) Uani d . 1 . . C
  H75  .2113  -.3347  .0762  .065 Uiso calc R 1 . . H
  C76  .15910(14)  -.20709(11)  .11850(13)  .0416(4) Uani d . 1 . . C
  H76  .2378  -.1836  .1604  .050 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  .0418(7)  .0339(7)  .0587(8)  -.0138(6)  .0352(7)  -.0112(6)
  C2  .0395(8)  .0380(8)  .0506(9)  -.0081(6)  .0310(7)  -.0090(7)
  C3  .0265(7)  .0350(8)  .0480(8)  -.0022(6)  .0212(6)  -.0070(6)
  N4  .0276(6)  .0265(6)  .0504(7)  -.0051(5)  .0220(5)  -.0056(5)
  C5  .0254(7)  .0294(7)  .0409(8)  -.0004(6)  .0174(6)  .0009(6)
  O51  .0300(5)  .0293(5)  .0723(7)  -.0044(4)  .0309(5)  -.0058(5)
  C6  .0302(7)  .0291(7)  .0444(8)  -.0003(6)  .0226(6)  -.0026(6)
  C7  .0273(7)  .0302(7)  .0341(7)  -.0008(6)  .0145(6)  .0008(6)
  C71  .0377(8)  .0286(7)  .0334(7)  -.0041(6)  .0192(6)  .0015(6)
  C72  .0418(8)  .0362(8)  .0381(8)  -.0061(7)  .0162(7)  .0008(6)
  C73  .0638(11)  .0411(9)  .0382(8)  -.0176(8)  .0162(8)  -.0048(7)
  C74  .0916(14)  .0322(8)  .0507(10)  -.0103(9)  .0399(10)  -.0095(7)
  C75  .0744(12)  .0372(9)  .0699(12)  .0052(8)  .0483(10)  -.0018(8)
  C76  .0440(9)  .0344(8)  .0545(9)  -.0010(6)  .0288(8)  -.0011(7)
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 C7 . 1.3460(17) ?
  N1 C2 . 1.4403(18) ?
  C2 C3 . 1.5116(19) ?
  C3 N4 . 1.4465(17) ?
  N4 C5 . 1.3408(17) ?
  C5 O51 . 1.2614(15) ?
  C5 C6 . 1.4471(19) ?
  C6 C7 . 1.3670(18) ?
  C7 C71 . 1.4916(18) ?
  C71 C76 . 1.390(2) ?
  C71 C72 . 1.395(2) ?
  C72 C73 . 1.382(2) ?
  C73 C74 . 1.379(3) ?
  C74 C75 . 1.377(3) ?
  C75 C76 . 1.382(2) ?