#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/13/2011340.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_2011340
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         'C21 H22 N2 O3 , H2 O'
_chemical_formula_sum            'C21 H24 N2 O4'
_chemical_formula_weight         368.42
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 132.1400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.2343(10)
_cell_length_b                   13.8327(6)
_cell_length_c                   16.3286(7)
_cell_measurement_temperature    293(2)
_cell_volume                     3891.4(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.258
_[local]_cod_cif_authors_sg_H-M  'C 2/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               2011340
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 .19154(13) .35055(13) .14221(17) .0917(6) Uani d . 1 . . O
O2 .14732(16) .41574(14) .39752(19) .1088(8) Uani d . 1 . . O
O3 .01368(10) .01930(11) .11193(14) .0711(5) Uani d . 1 . . O
O1W .27048(12) -.07556(15) .47128(16) .0761(5) Uani d . 1 . . O
HWA .3006(18) -.025(2) .509(3) .085(9) Uiso d . 1 . . H
HWB .294(2) -.098(2) .446(3) .114(12) Uiso d . 1 . . H
C1 .19224(15) .26294(18) .1572(2) .0676(6) Uani d . 1 . . C
C1A .17132(13) .22895(14) .21847(17) .0558(5) Uani d . 1 . . C
C2 .2088(2) .1891(2) .1077(3) .0911(9) Uani d . 1 . . C
H2A .1614 .1763 .0322 .109 Uiso calc R 1 . . H
H2B .2464 .2156 .1055 .109 Uiso calc R 1 . . H
C3 .2390(2) .0973(2) .1697(3) .0950(9) Uani d . 1 . . C
H3A .2910 .1077 .2403 .114 Uiso calc R 1 . . H
H3B .2423 .0502 .1290 .114 Uiso calc R 1 . . H
C4 .18877(16) .05684(17) .1894(2) .0677(6) Uani d . 1 . . C
H4A .1416 .0303 .1210 .081 Uiso calc R 1 . . H
H4B .2162 .0048 .2429 .081 Uiso calc R 1 . . H
C4A .16805(12) .13331(14) .23127(16) .0527(5) Uani d . 1 . . C
C5 .13821(16) .32860(19) .4007(2) .0752(7) Uani d . 1 . . C
C5A .14027(12) .26131(16) .33461(17) .0573(5) Uani d . 1 . . C
C6 .1286(3) .2902(3) .4756(3) .1134(12) Uani d . 1 . . C
H6A .1781 .2955 .5508 .136 Uiso calc R 1 . . H
H6B .0921 .3313 .4695 .136 Uiso calc R 1 . . H
C7 .1032(3) .1953(3) .4580(4) .153(2) Uani d . 1 . . C
H7A .0471 .1974 .4081 .183 Uiso calc R 1 . . H
H7B .1220 .1710 .5280 .183 Uiso calc R 1 . . H
C8 .12297(17) .12158(19) .4140(2) .0735(7) Uani d . 1 . . C
H8A .0813 .0746 .3709 .088 Uiso calc R 1 . . H
H8B .1697 .0877 .4752 .088 Uiso calc R 1 . . H
C8A .13548(11) .16539(15) .34328(16) .0522(5) Uani d . 1 . . C
C9 .14962(18) .30370(16) .2601(2) .0739(7) Uani d . 1 . . C
H9A .1895 .3532 .2999 .089 Uiso calc R 1 . . H
H9B .1014 .3343 .1978 .089 Uiso calc R 1 . . H
N10 .14564(11) .10201(11) .28778(15) .0575(5) Uani d . 1 . . N
N11 .13047(11) .00379(11) .28438(15) .0568(5) Uani d . 1 . . N
H11 .1626 -.0326 .3410 .068 Uiso calc R 1 . . H
C12 .06327(12) -.03293(14) .18885(16) .0510(5) Uani d . 1 . . C
C13 .05681(11) -.13969(14) .18533(15) .0481(5) Uani d . 1 . . C
C14 .01321(13) -.18396(16) .08280(18) .0620(6) Uani d . 1 . . C
H14 -.0110 -.1465 .0199 .074 Uiso calc R 1 . . H
C15 .00567(15) -.28268(17) .0739(2) .0698(6) Uani d . 1 . . C
H15 -.0231 -.3112 .0047 .084 Uiso calc R 1 . . H
C16 .03971(14) -.34104(16) .1652(2) .0673(6) Uani d . 1 . . C
C17 .08318(16) -.29647(17) .2667(2) .0740(7) Uani d . 1 . . C
H17 .1069 -.3340 .3294 .089 Uiso calc R 1 . . H
C18 .09226(14) -.19757(16) .27738(18) .0639(6) Uani d . 1 . . C
H18 .1224 -.1694 .3470 .077 Uiso calc R 1 . . H
C19 .0291(2) -.44942(19) .1527(3) .1095(12) Uani d . 1 . . C
H19A .0484 -.4740 .1199 .164 Uiso calc R 1 . . H
H19B -.0250 -.4647 .1062 .164 Uiso calc R 1 . . H
H19C .0573 -.4784 .2240 .164 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 .1211(16) .0650(11) .0996(14) -.0179(10) .0784(13) .0095(10)
O2 .156(2) .0601(12) .1017(15) .0000(12) .0827(16) -.0231(10)
O3 .0722(10) .0569(9) .0708(10) .0182(8) .0425(9) .0156(8)
O1W .0780(11) .0680(11) .0724(11) .0048(9) .0464(10) -.0097(9)
C1 .0706(14) .0634(14) .0644(14) -.0104(11) .0434(12) .0054(11)
C1A .0644(12) .0465(11) .0515(11) -.0038(9) .0368(10) .0009(8)
C2 .118(2) .089(2) .114(2) -.0013(17) .097(2) .0096(17)
C3 .123(2) .086(2) .129(3) .0077(17) .106(2) .0054(18)
C4 .0876(16) .0526(13) .0862(16) .0046(11) .0679(15) .0018(11)
C4A .0583(11) .0478(11) .0529(11) -.0002(9) .0377(10) .0010(8)
C5 .0818(16) .0657(16) .0636(14) .0055(12) .0428(13) -.0125(11)
C5A .0573(12) .0529(12) .0492(11) -.0014(9) .0306(10) -.0081(9)
C6 .163(4) .104(3) .115(3) .021(2) .110(3) -.005(2)
C7 .257(6) .129(3) .206(5) -.084(3) .210(5) -.082(3)
C8 .0814(16) .0799(17) .0794(16) -.0027(13) .0622(14) -.0007(13)
C8A .0501(11) .0533(12) .0489(11) -.0005(9) .0314(9) -.0033(8)
C9 .109(2) .0422(11) .0741(15) -.0055(12) .0629(15) -.0046(10)
N10 .0808(12) .0381(9) .0689(11) -.0011(8) .0564(10) .0005(8)
N11 .0708(11) .0383(9) .0604(10) .0004(7) .0437(10) .0058(7)
C12 .0597(12) .0465(11) .0575(12) .0079(9) .0437(11) .0071(9)
C13 .0487(10) .0468(11) .0525(11) .0026(8) .0356(9) .0043(8)
C14 .0615(12) .0590(13) .0505(11) .0041(10) .0314(10) .0065(9)
C15 .0710(15) .0594(14) .0594(13) -.0045(11) .0357(12) -.0071(10)
C16 .0658(13) .0497(12) .0764(15) -.0026(10) .0436(12) .0009(11)
C17 .0856(17) .0538(13) .0682(15) -.0027(11) .0457(14) .0146(11)
C18 .0748(14) .0577(13) .0523(12) -.0067(10) .0398(12) .0034(9)
C19 .127(3) .0533(16) .121(3) -.0095(16) .072(2) -.0022(16)
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 . 1.234(3) yes
O2 C5 . 1.231(3) yes
O3 C12 . 1.219(2) yes
C1 C1A . 1.453(3) yes
C1 C2 . 1.504(4) ?
C1A C4A . 1.350(3) yes
C1A C9 . 1.499(3) yes
C2 C3 . 1.476(4) ?
C2 H2A . .9700 ?
C2 H2B . .9700 ?
C3 C4 . 1.511(4) ?
C3 H3A . .9700 ?
C3 H3B . .9700 ?
C4 C4A . 1.503(3) yes
C4 H4A . .9700 ?
C4 H4B . .9700 ?
C4A N10 . 1.398(3) yes
C5 C5A . 1.450(3) yes
C5 C6 . 1.480(5) ?
C5A C8A . 1.347(3) yes
C5A C9 . 1.491(3) yes
C6 C7 . 1.389(5) ?
C6 H6A . .9700 ?
C6 H6B . .9700 ?
C7 C8 . 1.487(4) ?
C7 H7A . .9700 ?
C7 H7B . .9700 ?
C8 C8A . 1.495(3) yes
C8 H8A . .9700 ?
C8 H8B . .9700 ?
C8A N10 . 1.390(3) yes
C9 H9A . .9700 ?
C9 H9B . .9700 ?
N10 N11 . 1.395(2) yes
N11 C12 . 1.364(3) yes
N11 H11 . .8600 ?
C12 C13 . 1.482(3) ?
C13 C18 . 1.385(3) ?
C13 C14 . 1.389(3) ?
C14 C15 . 1.372(3) ?
C14 H14 . .9300 ?
C15 C16 . 1.384(3) ?
C15 H15 . .9300 ?
C16 C17 . 1.379(3) ?
C16 C19 . 1.511(3) ?
C17 C18 . 1.377(3) ?
C17 H17 . .9300 ?
C18 H18 . .9300 ?
C19 H19A . .9600 ?
C19 H19B . .9600 ?
C19 H19C . .9600 ?