#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006923.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_2006923
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  71
_journal_page_last  73
_publ_section_title
;
A 2-Alkyl Substituted 2,3,1-Benzodiazaborine
;
loop_
_publ_author_name
  'Robinson, Paul D.'
  'Groziak, Michael P.'
  'Chen, Liya'
_chemical_formula_moiety  'C8 H9 B N2 O'
_chemical_formula_sum  'C8 H9 B N2 O'
_chemical_formula_weight  159.98
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
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  4.7100(10)
_cell_length_b  14.5119(15)
_cell_length_c  12.2120(8)
_cell_angle_alpha  90.00
_cell_angle_beta  100.151(10)
_cell_angle_gamma  90.00
_cell_volume  821.6(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.293
_diffrn_ambient_temperature  296
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
  O1  -.1851(3)  .27957(10)  .84732(12)  .0527(5) Uani d . 1 . O
  B1  -.1439(5)  .2348(2)  .7538(2)  .0406(5) Uani d . 1 . B
  N2  -.3128(3)  .26618(11)  .65138(12)  .0429(4) Uani d . 1 . N
  N3  -.2915(4)  .23175(13)  .54856(12)  .0494(5) Uani d . 1 . N
  C2  -.5256(5)  .33980(15)  .6445(2)  .0544(6) Uani d . 1 . C
  C4  -.1061(5)  .1671(2)  .5432(2)  .0502(6) Uani d . 1 . C
  C4a  .0807(4)  .12487(14)  .6352(2)  .0444(5) Uani d . 1 . C
  C5  .2687(5)  .0534(2)  .6180(2)  .0569(6) Uani d . 1 . C
  C6  .4404(5)  .0127(2)  .7064(2)  .0628(7) Uani d . 1 . C
  C7  .4300(5)  .0422(2)  .8136(2)  .0602(6) Uani d . 1 . C
  C8  .2483(5)  .11257(15)  .8313(2)  .0511(6) Uani d . 1 . C
  C8a  .0677(4)  .15593(13)  .74315(15)  .0408(5) Uani d . 1 . C
  H1  -.086(6)  .2643(18)  .907(2)  .081(9) Uiso d . 1 . H
  H2a  -.5646  .3529  .7174  .082 Uiso calc R 1 . H
  H2b  -.7004  .3209  .5970  .082 Uiso calc R 1 . H
  H2c  -.4519  .3942  .6145  .082 Uiso calc R 1 . H
  H4  -.0920  .1457  .4726  .060 Uiso calc R 1 . H
  H5  .2762  .0338  .5460  .068 Uiso calc R 1 . H
  H6  .5644  -.0347  .6947  .075 Uiso calc R 1 . H
  H7  .5465  .0142  .8738  .072 Uiso calc R 1 . H
  H8  .2453  .1319  .9037  .061 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
  O1  .0581(10)  .0618(10)  .0356(8)  .0091(8)  .0010(7)  -.0062(8)
  B1  .0398(12)  .0450(13)  .0364(12)  -.0073(11)  .0047(10)  -.0014(10)
  N2  .0423(10)  .0489(10)  .0362(9)  -.0004(8)  .0029(7)  -.0015(8)
  N3  .0559(11)  .0585(11)  .0319(9)  -.0063(10)  .0031(8)  -.0007(8)
  C2  .0492(13)  .0557(14)  .0549(13)  .0029(11)  -.0001(10)  .0024(11)
  C4  .0565(14)  .0592(14)  .0358(12)  -.0094(12)  .0109(10)  -.0089(10)
  C4a  .0441(12)  .0442(11)  .0456(12)  -.0084(10)  .0102(10)  -.0051(9)
  C5  .0575(15)  .0563(14)  .0593(14)  -.0065(12)  .0169(12)  -.0146(11)
  C6  .0546(15)  .0500(14)  .085(2)  .0048(12)  .0157(13)  -.0079(13)
  C7  .0549(15)  .0541(14)  .0679(15)  .0059(12)  .0011(12)  .0056(11)
  C8  .0534(14)  .0530(13)  .0454(13)  -.0010(11)  .0043(10)  .0001(10)
  C8a  .0397(11)  .0439(12)  .0385(11)  -.0073(9)  .0055(9)  .0007(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
  O1 B1 . 1.357(3) yes
  N2 N3 . 1.371(2) yes
  N2 B1 . 1.433(3) yes
  N2 C2 . 1.457(3) yes
  N3 C4 . 1.291(3) yes
  C4 C4a . 1.437(3) yes
  C4a C5 . 1.403(3) no
  C4a C8a . 1.404(3) yes
  C5 C6 . 1.364(3) no
  C6 C7 . 1.387(3) no
  C7 C8 . 1.373(3) no
  C8a C8 . 1.398(3) no
  C8a B1 . 1.539(3) yes
  C8 H8 .  .93 no
  C2 H2a .  .96 no
  C2 H2b .  .96 no
  C2 H2c .  .96 no
  C4 H4 .  .93 no
  C5 H5 .  .93 no
  C6 H6 .  .93 no
  C7 H7 .  .93 no