#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/13/2011339.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_2011339
loop_
_publ_author_name
'Jeyakanthan, J.'
'Shanmuga Sundara Raj, S.'
'Velmurugan, D.'
'Fun, Hoong-Kun'
'Rajan, T. Joseph'
'Ramakrishnan, V.T.'
_publ_section_title
;
Two benzoylamino acridinedione derivatives
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1109
_journal_page_last               1112
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C20 H20 N2 O3 , H2 O'
_chemical_formula_sum            'C20 H22 N2 O4'
_chemical_formula_weight         354.40
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.4970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4056(2)
_cell_length_b                   12.25010(10)
_cell_length_c                   13.1746(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1840.12(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.279
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011339
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'
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
O1 1.23695(13) .72286(15) -.12058(14) .0765(5) Uani d . 1 . . O
O2 .94941(15) .44042(15) -.25585(12) .0753(5) Uani d . 1 . . O
O3 .71019(13) .83820(13) -.03779(10) .0628(4) Uani d . 1 . . O
C1 1.16121(17) .75573(17) -.06314(16) .0530(5) Uani d . 1 . . C
C1A 1.05034(15) .69651(15) -.05398(13) .0421(4) Uani d . 1 . . C
C2 1.1774(2) .8579(2) -.0029(2) .0729(7) Uani d . 1 . . C
H2A 1.1501 .9194 -.0434 .088 Uiso calc R 1 . . H
H2B 1.2604 .8684 .0119 .088 Uiso calc R 1 . . H
C3 1.1133(2) .8566(2) .0950(2) .0802(8) Uani d . 1 . . C
H3A 1.1188 .9283 .1258 .096 Uiso calc R 1 . . H
H3B 1.1516 .8052 .1410 .096 Uiso calc R 1 . . H
C4 .98483(18) .82563(18) .08270(17) .0589(5) Uani d . 1 . . C
H4A .9544 .8068 .1485 .071 Uiso calc R 1 . . H
H4B .9408 .8879 .0568 .071 Uiso calc R 1 . . H
C4A .96784(15) .73105(14) .01163(13) .0418(4) Uani d . 1 . . C
C5 .87640(18) .47744(17) -.19661(15) .0539(5) Uani d . 1 . . C
C5A .90911(15) .55826(15) -.12073(13) .0427(4) Uani d . 1 . . C
C6 .7503(2) .4434(2) -.2046(2) .0749(7) Uani d . 1 . . C
H6A .7461 .3694 -.2307 .090 Uiso calc R 1 . . H
H6B .7095 .4905 -.2530 .090 Uiso calc R 1 . . H
C7 .6883(2) .4478(2) -.1055(2) .0771(7) Uani d . 1 . . C
H7A .7173 .3891 -.0622 .093 Uiso calc R 1 . . H
H7B .6052 .4356 -.1183 .093 Uiso calc R 1 . . H
C8 .70433(18) .55438(18) -.05035(18) .0596(5) Uani d . 1 . . C
H8A .6518 .6083 -.0805 .072 Uiso calc R 1 . . H
H8B .6833 .5449 .0200 .072 Uiso calc R 1 . . H
C8A .82820(15) .59571(15) -.05409(13) .0420(4) Uani d . 1 . . C
C9 1.03328(16) .59835(17) -.12132(14) .0485(4) Uani d . 1 . . C
H9A 1.0535 .6172 -.1902 .058 Uiso calc R 1 . . H
H9B 1.0855 .5404 -.0982 .058 Uiso calc R 1 . . H
N10 .85975(12) .67670(13) .01556(11) .0455(4) Uani d . 1 . . N
N11 .77321(13) .71683(13) .08003(11) .0468(4) Uani d . 1 . . N
H11 .7667 .6907 .1402 .056 Uiso calc R 1 . . H
C12 .70035(15) .79687(15) .04634(13) .0448(4) Uani d . 1 . . C
C13 .60590(14) .82915(15) .11858(13) .0421(4) Uani d . 1 . . C
C14 .55390(16) .93074(17) .10426(15) .0503(4) Uani d . 1 . . C
H14 .5800 .9770 .0536 .060 Uiso calc R 1 . . H
C15 .46231(18) .96351(19) .16583(17) .0590(5) Uani d . 1 . . C
H15 .4276 1.0315 .1557 .071 Uiso calc R 1 . . H
C16 .42296(17) .8957(2) .24160(17) .0619(6) Uani d . 1 . . C
H16 .3613 .9176 .2817 .074 Uiso calc R 1 . . H
C17 .47542(19) .7956(2) .25751(18) .0650(6) Uani d . 1 . . C
H17 .4501 .7504 .3092 .078 Uiso calc R 1 . . H
C18 .56660(17) .76214(17) .19593(17) .0551(5) Uani d . 1 . . C
H18 .6014 .6943 .2067 .066 Uiso calc R 1 . . H
O1W .18109(18) .1329(2) .22943(13) .0907(7) Uani d . 1 . . O
HWA .108(3) .113(2) .230(2) .084(9) Uiso d . 1 . . H
HWB .204(3) .152(3) .169(3) .100(10) Uiso 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
O1 .0532(9) .0927(12) .0853(12) -.0016(8) .0344(8) -.0126(10)
O2 .0673(10) .0932(12) .0659(10) .0120(8) .0077(8) -.0333(9)
O3 .0659(9) .0797(10) .0437(7) .0212(8) .0186(6) .0158(7)
C1 .0469(10) .0619(12) .0509(10) .0031(9) .0133(8) .0060(9)
C1A .0408(9) .0508(10) .0351(8) .0088(7) .0073(6) .0032(7)
C2 .0644(14) .0745(15) .0809(16) -.0154(12) .0201(12) -.0113(13)
C3 .0730(16) .0899(18) .0785(16) -.0181(13) .0203(12) -.0283(15)
C4 .0568(12) .0592(12) .0615(12) .0016(9) .0150(9) -.0142(10)
C4A .0422(9) .0456(9) .0378(8) .0075(7) .0072(7) .0031(7)
C5 .0547(11) .0589(11) .0479(10) .0120(9) -.0010(8) -.0061(9)
C5A .0443(9) .0483(9) .0355(8) .0116(7) .0029(7) .0014(7)
C6 .0633(14) .0833(16) .0777(16) .0006(12) -.0061(12) -.0240(14)
C7 .0605(14) .0816(16) .0895(18) -.0084(12) .0052(12) -.0146(14)
C8 .0459(11) .0681(13) .0653(13) .0023(9) .0097(9) -.0065(11)
C8A .0418(9) .0465(9) .0380(8) .0084(7) .0037(7) .0032(7)
C9 .0433(9) .0632(11) .0394(9) .0117(8) .0091(7) -.0050(8)
N10 .0391(7) .0565(9) .0415(7) .0075(6) .0140(6) -.0053(7)
N11 .0439(8) .0601(9) .0372(7) .0128(7) .0153(6) .0018(7)
C12 .0413(9) .0534(10) .0402(9) .0055(8) .0101(7) .0008(8)
C13 .0338(8) .0518(10) .0411(8) .0031(7) .0076(6) -.0030(8)
C14 .0455(10) .0581(11) .0475(10) .0080(8) .0065(8) .0038(9)
C15 .0489(11) .0645(12) .0639(12) .0166(9) .0073(9) -.0068(10)
C16 .0426(10) .0802(15) .0636(13) .0080(10) .0194(9) -.0093(11)
C17 .0524(12) .0765(14) .0675(13) .0016(10) .0296(10) .0088(11)
C18 .0477(10) .0547(11) .0640(12) .0064(8) .0218(9) .0082(9)
O1W .0780(12) .1477(19) .0473(9) -.0488(13) .0173(8) -.0219(11)
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 C1 . 1.231(2) yes
O2 C5 . 1.242(2) yes
O3 C12 . 1.226(2) yes
C1 C1A . 1.465(3) yes
C1 C2 . 1.491(3) ?
C1A C4A . 1.362(2) yes
C1A C9 . 1.504(3) yes
C2 C3 . 1.499(3) ?
C2 H2A . .9700 ?
C2 H2B . .9700 ?
C3 C4 . 1.518(3) ?
C3 H3A . .9700 ?
C3 H3B . .9700 ?
C4 C4A . 1.499(3) ?
C4 H4A . .9700 ?
C4 H4B . .9700 ?
C4A N10 . 1.403(2) yes
C5 C5A . 1.449(3) yes
C5 C6 . 1.499(3) ?
C5A C8A . 1.369(2) yes
C5A C9 . 1.499(3) yes
C6 C7 . 1.501(4) ?
C6 H6A . .9700 ?
C6 H6B . .9700 ?
C7 C8 . 1.503(3) ?
C7 H7A . .9700 ?
C7 H7B . .9700 ?
C8 C8A . 1.503(3) yes
C8 H8A . .9700 ?
C8 H8B . .9700 ?
C8A N10 . 1.392(2) yes
C9 H9A . .9700 ?
C9 H9B . .9700 ?
N10 N11 . 1.4075(18) yes
N11 C12 . 1.353(2) yes
N11 H11 . .8600 ?
C12 C13 . 1.509(2) ?
C13 C14 . 1.389(3) ?
C13 C18 . 1.392(3) ?
C14 C15 . 1.398(3) ?
C14 H14 . .9300 ?
C15 C16 . 1.383(3) ?
C15 H15 . .9300 ?
C16 C17 . 1.378(3) ?
C16 H16 . .9300 ?
C17 C18 . 1.397(3) ?
C17 H17 . .9300 ?
C18 H18 . .9300 ?