#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006316.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_2006316
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  906
_journal_page_last  907
_publ_section_title
;
 4-Amino-2-chloro-6,7-dimethoxyquinazoline Methanol Solvate
;
loop_
_publ_author_name
 'Chunqiu P. Lai'
 'Liu Bo'
 'Songping D. Huang*'
_chemical_formula_moiety  'C10 H10 Cl N3 O2 .CH3 OH'
_chemical_formula_sum  'C11 H14 Cl N3 O3 '
_chemical_formula_weight  271.70
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
 '   +x,   +y,   +z'
 '1/2-x,1/2+y,1/2-z'
 '   -x,   -y,   -z'
 '1/2+x,1/2-y,1/2+z'
_cell_length_a  7.254(4)
_cell_length_b  11.914(2)
_cell_length_c  14.953(2)
_cell_angle_alpha  90
_cell_angle_beta  100.34(3)
_cell_angle_gamma  90
_cell_volume  1271.3(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  295.2
_exptl_crystal_density_diffrn  1.419
_diffrn_ambient_temperature  295.2
_refine_ls_R_factor_obs   .0416
_refine_ls_wR_factor_obs   .0546
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
 Cl  .65778(8)  .29803(5)  .69942(4)  .0600(2) Uij
 O1  -.3714(2)  .22500(10)
  .41940(10)
   .0475(4) Uij
 O2  -.2898(2)  .06630(10)
  .53430(10)
   .0532(4) Uij
 O3  .4567(3)  .04760(10)
 .77350(10)
  .0630(5) Uij
 N1  .3323(2)  .21380(10)
 .63570(10)
  .0388(4) Uij
 N2  .4266(2)  .37820(10)
 .56340(10)
  .0387(4) Uij
 N3  .2432(2)  .45960(10)
 .44080(10)
  .0462(5) Uij
 C1  .4443(3)  .2949(2)  .62360(10)
  .0386(5) Uij
 C2  .2644(3)  .3803(2)  .50390(10)
  .0359(5) Uij
 C3  -.0592(3)  .3030(2)  .45480(10)
   .0375(5) Uij
 C4  -.1917(3)  .2262(2)  .46640(10)
   .0372(5) Uij
 C5  -.1482(3)  .1394(2)  .53170(10)
   .0397(5) Uij
 C6  .0246(3)  .1355(2)  .58620(10)
  .0398(5) Uij
 C7  .1610(3)  .2170(2)  .57690(10)
  .0351(5) Uij
 C8  .1205(3)  .2995(2)  .51040(10)
  .0342(5) Uij
 C9  -.4196(3)  .3111(2)  .3541(2)  .0539(6) Uij
 C10  -.2602(3)  -.0211(2)  .5995(2)  .0587(7) Uij
 C11  .3555(4)  -.0496(2)  .7524(2)  .0695(8) Uij
 H1  -.0878  .3591  .4094  .0451 Uij
 H2  .0535  .0777  .6303  .0480 Uij
 H3  .3314  .5067  .4388  .0552 Uij
 H4  .1401  .4638  .4022  .0552 Uij
 H5  -.4006  .3821  .3833  .0648 Uij
 H6  -.3451  .3056  .3090  .0648 Uij
 H7  -.5480  .3035  .3270  .0648 Uij
 H8  -.3664  -.0692  .5911  .0706 Uij
 H9  -.1532  -.0629  .5926  .0706 Uij
 H10  -.2421  .0102  .6589  .0706 Uij
 H11  .2317  -.0397  .7616  .0840 Uij
 H12  .3544  -.0690  .6905  .0840 Uij
 H13  .4129  -.1087  .7902  .0840 Uij
 H14  .4238  .1033  .7288  .0807 Uij
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
 Cl  .0389(3)  .0666(4)  .0646(4)  -.0105(3)  -.0166(2)  .0067(3)
 O1  .0313(8)  .0543(9)  .0524(8)  -.0103(6)  -.0038(6)  -.0009(7)
 O2  .0401(8)  .0570(10)  .0605(9)  -.0231(7)  .0048(7)  .0068(7)
 O3  .0830(10)
  .0497(10)  .0475(9)  -.0014(8)  -.0099(8)  .0026(7)
 N1  .0323(8)  .0410(9)  .0403(9)  -.0041(7)  -.0006(7)  .0026(7)
 N2  .0304(8)  .0395(9)  .0438(9)  -.0079(7)  .0004(7)  .0007(7)
 N3  .0355(9)  .0440(10)
   .0543(10)  -.0132(7)  -.0038(7)  .0113(8)
 C1  .0287(9)  .0430(10)
   .0410(10)
   -.0026(8)  -.0020(8)  -.0044(9)
 C2  .0313(9)  .0351(10)  .0401(10)  -.0046(7)  .0037(8)  -.0013(8)
 C3  .0327(10)  .0400(10)
 .0371(10)  -.0042(8)  .0000(8)  .0010(8)
 C4  .0288(9)  .0430(10)
   .0380(10)
   -.0075(8)  .0009(8)  -.0068(8)
 C5  .0370(10)
  .0420(10)
  .0420(10)
  -.0128(8)  .0093(8)  -.0051(9)
 C6  .0380(10)
  .0400(10)
  .0410(10)
  -.0068(8)  .0050(8)  .0036(9)
 C7  .0316(10)  .0374(10)  .0351(9)  -.0040(8)  .0028(7)  -.0023(8)
 C8  .0311(9)  .0345(10)  .0360(10)  -.0061(7)  .0034(8)  -.0033(8)
 C9  .0360(10)
  .0570(10)
  .0610(10)
  -.0031(10)  -.0097(10)  .0010(10)
 C10  .0550(10)
   .0560(10)
   .0670(10)
   -.0220(10)
 .0140(10)
 .0080(10)
 C11  .078(2)  .0520(10)
   .074(2)  -.0020(10)
 .0030(10)
 .0030(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
 Cl C1 ? ? 1.748(2) yes
 O1 C4 ? ? 1.366(2) yes
 O1 C9 ? ? 1.416(3) yes
 O2 C5 ? ? 1.353(2) yes
 O2 C10 ? ? 1.416(3) yes
 O3 C11 ? ? 1.377(3) no
 N1 C1 ? ? 1.296(3) yes
 N1 C7 ? ? 1.388(2) yes
 N2 C1 ? ? 1.330(3) yes
 N2 C2 ? ? 1.342(2) yes
 N3 C2 ? ? 1.325(2) yes
 C2 C8 ? ? 1.436(3) no
 C3 C4 ? ? 1.360(3) no
 C3 C8 ? ? 1.416(3) no
 C4 C5 ? ? 1.418(3) no
 C5 C6 ? ? 1.368(3) no
 C6 C7 ? ? 1.411(3) no
 C7 C8 ? ? 1.390(3) no