#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/16/2001685.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001685
loop_
_publ_author_name
'Toma, P. H.'
'Nguyen, D. N.'
'Byrn, S. R.'
_publ_section_title
;
 9-Chloro-2-ethoxy-6-nitroacridine
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              914
_journal_page_last               916
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C15 H11 Cl1 N2 O3,C1 H1 Cl3'
_chemical_formula_sum            'C16 H12 Cl4 N2 O3'
_chemical_formula_weight         422.10
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                84.420(10)
_cell_angle_beta                 79.420(10)
_cell_angle_gamma                83.230(10)
_cell_formula_units_Z            2
_cell_length_a                   7.3490(10)
_cell_length_b                   10.613(2)
_cell_length_c                   11.721(2)
_cell_volume                     889.7(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.685
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             428
_[local]_cod_data_source_file    gr0204.cif
_[local]_cod_data_source_block   gr0204_structure_1_of_1
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl(9) .19260(10) .43380(10) .75060(10)
O(2) .3804(3) .9042(2) .6544(2)
O(61) .0852(4) .0419(2) .3144(3)
O(62) .1603(4) .1828(3) .1750(2)
N(6) .1353(4) .1464(3) .2771(3)
N(10) .2857(3) .5505(2) .3643(2)
C(1) .3025(4) .6920(3) .6395(2)
C(2) .3530(4) .8089(3) .5935(2)
C(3) .3813(4) .8385(3) .4707(2)
C(4) .3591(4) .7534(3) .3981(2)
C(5) .2139(4) .3496(3) .3232(3)
C(6) .1630(4) .2313(3) .3630(3)
C(7) .1324(4) .1882(3) .4805(3)
C(8) .1525(4) .2665(3) .5602(3)
C(9) .2274(4) .4783(3) .6033(2)
C(4a) .3064(3) .6299(2) .4411(2)
C(8a) .2054(3) .3923(2) .5262(2)
C(9a) .2792(3) .6001(2) .5649(2)
C(10a) .2363(3) .4333(2) .4052(2)
C(21) .3436(4) .8871(3) .7794(3)
C(22) .3818(6) 1.0067(3) .8246(3)
H(1) .281(4) .681(3) .712(3)
H(3) .407(4) .919(3) .441(3)
H(4) .364(5) .770(4) .319(3)
H(5) .231(5) .375(4) .245(3)
H(7) .104(6) .102(4) .496(3)
H(8) .123(5) .241(3) .639(3)
H(211) .429(5) .815(3) .803(3)
H(212) .215(4) .870(3) .803(3)
H(221) .352(6) 1.001(4) .910(4)
H(222) .524(6) 1.028(4) .793(4)
H(223) .292(6) 1.081(4) .791(4)
Cl(101) .1416(2) .82960(10) 1.11790(10)
Cl(102) .1817(2) .6014(2) .99950(10)
Cl(103) .5002(3) .7112(2) 1.03990(10)
C(100) .2677(7) .6855(4) 1.0936(3)
H(100) .267(6) .645(4) 1.164(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cl(9) C(9) 1.725(2)
O(2) C(2) 1.348(3)
O(2) C(21) 1.438(3)
O(61) N(6) 1.225(3)
O(62) N(6) 1.209(3)
N(6) C(6) 1.471(3)
N(10) C(4a) 1.332(3)
N(10) C(10a) 1.355(3)
C(1) C(2) 1.368(3)
C(1) C(9a) 1.417(3)
C(1) H(1) 0.83(3)
C(2) C(3) 1.425(3)
C(3) C(4) 1.342(3)
C(3) H(3) 0.92(3)
C(4) C(4a) 1.428(3)
C(4) H(4) 0.93(3)
C(5) C(6) 1.366(3)
C(5) C(10a) 1.414(3)
C(5) H(5) 0.92(3)
C(6) C(7) 1.395(3)
C(7) C(8) 1.348(3)
C(7) H(7) 0.95(3)
C(8) C(8a) 1.433(3)
C(8) H(8) 0.93(3)
C(9) C(9a) 1.400(3)
C(9) C(8a) 1.387(3)
C(4a) C(9a) 1.436(3)
C(8a) C(10a) 1.427(3)
C(21) C(22) 1.496(3)
C(21) H(211) 0.98(3)
C(21) H(212) 0.97(3)
C(22) H(221) 0.99(3)
C(22) H(222) 1.09(3)
C(22) H(223) 1.06(3)
C(100) Cl(101) 1.713(4)
C(100) Cl(102) 1.730(3)
C(100) Cl(103) 1.753(4)
C(100) H(100) 0.89(3)
_cod_database_code 2001685