#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202120.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_2202120
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o423
_journal_page_last  o424
_publ_section_title
;
2-Amino-4-phenyl-5,6-dihydrobenzo[h]quinazoline
;
loop_
_publ_author_name
  'Xiangshan Wang'
  'Daqing Shi'
  'Shujiang Tu'
  'Kaibei Yu'
_chemical_formula_moiety  'C18 H15 N3'
_chemical_formula_sum  'C18 H15 N3'
_chemical_formula_iupac  'C18 H15 N3'
_chemical_formula_weight  273.33
_chemical_melting_point  '447-448'
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
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  10.902(2)
_cell_length_b  6.9060(10)
_cell_length_c  18.577(3)
_cell_angle_alpha  90.00
_cell_angle_beta  94.850(10)
_cell_angle_gamma  90.00
_cell_volume  1393.6(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  1.303
_diffrn_ambient_temperature  296(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 0.81730(11) 0.17629(17) 0.71624(6) 0.0400(3) Uani d . 1 . . N
  N2 0.89605(10) 0.45988(18) 0.66146(6) 0.0394(3) Uani d . 1 . . N
  N3 0.98173(14) 0.3452(2) 0.77085(8) 0.0564(4) Uani d D 1 . . N
  C1 0.89514(13) 0.3265(2) 0.71412(8) 0.0386(4) Uani d . 1 . . C
  C2 0.72585(12) 0.1698(2) 0.66278(7) 0.0362(4) Uani d . 1 . . C
  C3 0.63317(13) 0.0136(2) 0.66516(7) 0.0382(4) Uani d . 1 . . C
  C4 0.65687(15) -0.1548(2) 0.70558(8) 0.0457(4) Uani d . 1 . . C
  H4 0.7331 -0.1717 0.7313 0.055 Uiso calc R 1 . . H
  C5 0.56794(17) -0.2965(2) 0.70770(9) 0.0545(5) Uani d . 1 . . C
  H5 0.5850 -0.4098 0.7337 0.065 Uiso calc R 1 . . H
  C6 0.45352(17) -0.2697(3) 0.67108(9) 0.0554(5) Uani d . 1 . . C
  H6 0.3929 -0.3637 0.6733 0.066 Uiso calc R 1 . . H
  C7 0.42935(15) -0.1043(3) 0.63135(8) 0.0493(4) Uani d . 1 . . C
  H7 0.3518 -0.0873 0.6072 0.059 Uiso calc R 1 . . H
  C8 0.51843(13) 0.0382(2) 0.62648(8) 0.0410(4) Uani d . 1 . . C
  C9 0.49366(14) 0.2206(3) 0.58360(9) 0.0522(5) Uani d . 1 . . C
  H9A 0.4671 0.3217 0.6150 0.063 Uiso calc R 1 . . H
  H9B 0.4279 0.1978 0.5460 0.063 Uiso calc R 1 . . H
  C10 0.60837(15) 0.2862(3) 0.54961(8) 0.0506(4) Uani d . 1 . . C
  H10A 0.6276 0.1942 0.5127 0.061 Uiso calc R 1 . . H
  H10B 0.5933 0.4111 0.5267 0.061 Uiso calc R 1 . . H
  C11 0.71635(13) 0.3018(2) 0.60602(8) 0.0371(4) Uani d . 1 . . C
  C12 0.80931(12) 0.4404(2) 0.60587(7) 0.0364(4) Uani d . 1 . . C
  C13 0.82260(13) 0.5716(2) 0.54317(8) 0.0397(4) Uani d . 1 . . C
  C14 0.84315(14) 0.7687(2) 0.55284(9) 0.0474(4) Uani d . 1 . . C
  H14 0.8449 0.8221 0.5989 0.057 Uiso calc R 1 . . H
  C15 0.86105(15) 0.8857(3) 0.49434(11) 0.0599(5) Uani d . 1 . . C
  H15 0.8733 1.0179 0.5012 0.072 Uiso calc R 1 . . H
  C16 0.86099(16) 0.8083(3) 0.42585(11) 0.0657(6) Uani d . 1 . . C
  H16 0.8744 0.8875 0.3868 0.079 Uiso calc R 1 . . H
  C17 0.84098(15) 0.6137(3) 0.41569(10) 0.0624(5) Uani d . 1 . . C
  H17 0.8409 0.5609 0.3696 0.075 Uiso calc R 1 . . H
  C18 0.82096(14) 0.4958(3) 0.47366(8) 0.0509(4) Uani d . 1 . . C
  H18 0.8062 0.3644 0.4661 0.061 Uiso calc R 1 . . H
  H3A 0.9949(16) 0.2419(19) 0.7981(8) 0.061(5) Uiso d D 1 . . H
  H3B 1.0409(13) 0.430(2) 0.7671(10) 0.069(6) Uiso d 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 0.0399(7) 0.0390(7) 0.0396(7) -0.0008(6) -0.0051(6) 0.0016(6)
  N2 0.0369(7) 0.0391(7) 0.0411(7) 0.0003(5) -0.0036(5) 0.0011(6)
  N3 0.0581(10) 0.0503(9) 0.0560(9) -0.0122(8) -0.0230(8) 0.0111(8)
  C1 0.0369(8) 0.0371(8) 0.0403(8) 0.0012(7) -0.0051(7) -0.0014(7)
  C2 0.0350(8) 0.0377(8) 0.0355(8) 0.0029(6) 0.0011(6) -0.0025(6)
  C3 0.0414(8) 0.0401(9) 0.0334(7) -0.0026(7) 0.0052(6) -0.0036(7)
  C4 0.0504(10) 0.0456(10) 0.0413(9) -0.0026(8) 0.0054(7) 0.0029(7)
  C5 0.0724(12) 0.0439(10) 0.0483(10) -0.0095(9) 0.0115(9) 0.0041(8)
  C6 0.0619(11) 0.0535(11) 0.0518(10) -0.0221(9) 0.0104(8) -0.0061(9)
  C7 0.0448(9) 0.0581(11) 0.0449(9) -0.0111(8) 0.0036(7) -0.0085(8)
  C8 0.0407(8) 0.0453(9) 0.0370(8) -0.0042(7) 0.0039(6) -0.0073(7)
  C9 0.0392(9) 0.0560(11) 0.0590(10) -0.0046(8) -0.0103(8) 0.0031(9)
  C10 0.0466(9) 0.0557(10) 0.0473(9) -0.0079(8) -0.0096(7) 0.0108(8)
  C11 0.0345(8) 0.0387(8) 0.0374(8) 0.0000(7) -0.0007(6) 0.0002(7)
  C12 0.0353(8) 0.0350(8) 0.0387(8) 0.0039(6) 0.0013(6) -0.0001(6)
  C13 0.0308(8) 0.0452(9) 0.0426(9) 0.0013(7) -0.0004(6) 0.0061(7)
  C14 0.0410(9) 0.0456(10) 0.0546(10) -0.0010(7) -0.0009(7) 0.0059(8)
  C15 0.0467(10) 0.0495(10) 0.0836(14) -0.0020(8) 0.0064(9) 0.0214(10)
  C16 0.0471(11) 0.0805(15) 0.0706(13) 0.0016(10) 0.0123(9) 0.0361(11)
  C17 0.0540(11) 0.0865(15) 0.0478(10) 0.0040(10) 0.0096(8) 0.0133(10)
  C18 0.0500(10) 0.0549(10) 0.0477(9) 0.0008(8) 0.0049(7) 0.0039(8)
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 C1 . 1.3431(19) yes
  N1 C2 . 1.3471(17) yes
  N2 C1 . 1.3442(18) yes
  N2 C12 . 1.3469(17) yes
  N3 C1 . 1.3603(19) yes
  N3 H3A . 0.880(9) no
  N3 H3B . 0.876(9) no
  C2 C11 . 1.392(2) yes
  C2 C3 . 1.481(2) no
  C3 C4 . 1.397(2) no
  C3 C8 . 1.399(2) no
  C4 C5 . 1.380(2) no
  C4 H4 . 0.9300 no
  C5 C6 . 1.382(2) no
  C5 H5 . 0.9300 no
  C6 C7 . 1.373(2) no
  C6 H6 . 0.9300 no
  C7 C8 . 1.391(2) no
  C7 H7 . 0.9300 no
  C8 C9 . 1.503(2) no
  C9 C10 . 1.517(2) yes
  C9 H9A . 0.9700 no
  C9 H9B . 0.9700 no
  C10 C11 . 1.512(2) no
  C10 H10A . 0.9700 no
  C10 H10B . 0.9700 no
  C11 C12 . 1.394(2) yes
  C12 C13 . 1.492(2) no
  C13 C14 . 1.389(2) no
  C13 C18 . 1.392(2) no
  C14 C15 . 1.381(2) no
  C14 H14 . 0.9300 no
  C15 C16 . 1.380(3) no
  C15 H15 . 0.9300 no
  C16 C17 . 1.372(3) no
  C16 H16 . 0.9300 no
  C17 C18 . 1.382(2) no
  C17 H17 . 0.9300 no
  C18 H18 . 0.9300 no