#------------------------------------------------------------------------------
#$Date: 2011-03-31 14:48:06 +0300 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012384.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_2012384
loop_
_publ_author_name
'Anwar Usman'
'Ibrahim Abdul Razak'
'Hoong-Kun Fun'
'Suchada Chantrapromma'
'Yan Zhang'
'Jian-Hua Xu'
_publ_section_title
;
1-Acetyl-3-[benzoyl(4-methoxyphenyl)methylene]-2,3-dihydro-1H-indol-2-one
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1438
_journal_page_last               1440
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C25 H19 N O4'
_chemical_formula_moiety         'C25 H19 N O4'
_chemical_formula_sum            'C25 H19 N O4'
_chemical_formula_weight         397.41
_chemical_melting_point          453
_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                 96.9540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0395(3)
_cell_length_b                   16.7881(5)
_cell_length_c                   14.8438(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1988.70(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.327
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '453K' was changed to '453' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2012384
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 .8466(2) -.11836(9) .51135(11) .0818(5) Uani d . 1 . . O
O2 .92050(19) .05665(8) .70865(9) .0587(4) Uani d . 1 . . O
O3 .85943(16) .22279(7) .78816(8) .0464(3) Uani d . 1 . . O
O4 .7318(2) .52297(8) .48966(11) .0748(5) Uani d . 1 . . O
N1 .82185(19) .00548(8) .56590(10) .0417(4) Uani d . 1 . . N
C1 .7254(2) .03884(10) .48790(11) .0397(4) Uani d . 1 . . C
C2 .6493(3) -.00042(12) .41222(13) .0538(6) Uani d . 1 . . C
H2A .6624 -.0550 .4047 .065 Uiso calc R 1 . . H
C3 .5527(3) .04500(13) .34811(14) .0598(6) Uani d . 1 . . C
H3A .5001 .0201 .2964 .072 Uiso calc R 1 . . H
C4 .5313(3) .12558(13) .35797(13) .0568(6) Uani d . 1 . . C
H4A .4639 .1540 .3138 .068 Uiso calc R 1 . . H
C5 .6105(3) .16458(12) .43394(13) .0494(5) Uani d . 1 . . C
H5A .5971 .2192 .4408 .059 Uiso calc R 1 . . H
C6 .7095(2) .12134(10) .49923(11) .0390(4) Uani d . 1 . . C
C7 .8035(2) .14297(10) .58651(11) .0353(4) Uani d . 1 . . C
C8 .8573(2) .06629(10) .63084(12) .0388(4) Uani d . 1 . . C
C9 .8729(3) -.07465(11) .57524(14) .0488(5) Uani d . 1 . . C
C10 .9613(3) -.10116(13) .66339(15) .0694(7) Uani d . 1 . . C
H10A 1.0541 -.0663 .6812 .104 Uiso calc R 1 . . H
H10B 1.0017 -.1545 .6576 .104 Uiso calc R 1 . . H
H10C .8854 -.0999 .7086 .104 Uiso calc R 1 . . H
C11 .8464(2) .21246(9) .62867(11) .0340(4) Uani d . 1 . . C
C12 .8138(2) .29326(10) .58980(11) .0351(4) Uani d . 1 . . C
C13 .8507(2) .31184(11) .50349(12) .0414(4) Uani d . 1 . . C
H13A .8939 .2724 .4689 .050 Uiso calc R 1 . . H
C14 .8252(2) .38720(11) .46736(12) .0451(5) Uani d . 1 . . C
H14A .8504 .3981 .4091 .054 Uiso calc R 1 . . H
C15 .7623(3) .44627(11) .51813(13) .0483(5) Uani d . 1 . . C
C16 .7274(3) .42918(11) .60552(13) .0557(6) Uani d . 1 . . C
H16A .6858 .4689 .6403 .067 Uiso calc R 1 . . H
C17 .7538(3) .35421(11) .64088(12) .0461(5) Uani d . 1 . . C
H17A .7314 .3439 .6998 .055 Uiso calc R 1 . . H
C18 .7631(4) .54352(14) .40031(16) .0808(8) Uani d . 1 . . C
H18A .7332 .5982 .3885 .121 Uiso calc R 1 . . H
H18B .6973 .5100 .3573 .121 Uiso calc R 1 . . H
H18C .8799 .5362 .3948 .121 Uiso calc R 1 . . H
C19 .9387(2) .21135(9) .72443(11) .0351(4) Uani d . 1 . . C
C20 1.1223(2) .20053(10) .73653(12) .0388(4) Uani d . 1 . . C
C21 1.2186(2) .21474(11) .66717(14) .0475(5) Uani d . 1 . . C
H21A 1.1681 .2323 .6110 .057 Uiso calc R 1 . . H
C22 1.3900(3) .20283(13) .68117(17) .0633(6) Uani d . 1 . . C
H22A 1.4549 .2139 .6349 .076 Uiso calc R 1 . . H
C23 1.4647(3) .17483(14) .76303(19) .0711(7) Uani d . 1 . . C
H23A 1.5797 .1659 .7717 .085 Uiso calc R 1 . . H
C24 1.3702(3) .15992(13) .83217(18) .0661(6) Uani d . 1 . . C
H24A 1.4211 .1405 .8874 .079 Uiso calc R 1 . . H
C25 1.2004(3) .17361(12) .81995(14) .0546(5) Uani d . 1 . . C
H25A 1.1373 .1649 .8676 .066 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 .1294(16) .0465(9) .0646(10) .0160(9) -.0084(10) -.0150(8)
O2 .0831(11) .0451(8) .0415(8) -.0040(7) -.0183(8) .0058(6)
O3 .0464(8) .0599(9) .0335(7) -.0034(6) .0076(6) -.0019(6)
O4 .1147(15) .0429(9) .0668(11) .0140(8) .0110(10) .0128(7)
N1 .0528(10) .0335(8) .0375(9) -.0029(7) -.0001(8) -.0007(6)
C1 .0455(11) .0409(10) .0319(10) -.0061(8) .0015(8) -.0010(8)
C2 .0723(15) .0441(12) .0428(12) -.0113(10) -.0018(11) -.0067(9)
C3 .0727(15) .0648(15) .0374(11) -.0152(11) -.0110(11) -.0036(10)
C4 .0637(14) .0602(14) .0417(12) -.0078(11) -.0134(10) .0075(10)
C5 .0549(13) .0481(12) .0425(11) -.0022(9) -.0045(10) .0049(9)
C6 .0420(11) .0412(10) .0332(10) -.0038(8) .0020(8) .0017(8)
C7 .0376(10) .0364(10) .0312(9) -.0014(7) .0013(8) .0013(7)
C8 .0411(11) .0371(10) .0368(11) -.0052(8) -.0013(9) -.0003(8)
C9 .0620(13) .0348(11) .0496(12) .0009(9) .0068(10) -.0012(9)
C10 .101(2) .0443(12) .0600(14) .0147(12) -.0009(14) .0095(10)
C11 .0361(10) .0368(10) .0290(9) -.0005(7) .0041(8) -.0008(7)
C12 .0378(10) .0351(10) .0319(10) -.0011(7) .0017(8) -.0025(7)
C13 .0511(11) .0387(10) .0353(10) -.0011(8) .0083(9) -.0047(8)
C14 .0583(13) .0421(11) .0350(10) -.0044(9) .0063(9) .0028(8)
C15 .0589(13) .0369(11) .0476(12) .0018(9) .0003(10) .0056(9)
C16 .0770(15) .0425(12) .0496(12) .0117(10) .0152(11) -.0046(10)
C17 .0590(13) .0444(11) .0362(11) .0046(9) .0110(10) -.0019(8)
C18 .109(2) .0626(15) .0672(16) .0021(14) -.0034(15) .0279(12)
C19 .0419(10) .0315(9) .0319(10) -.0050(7) .0038(8) -.0012(7)
C20 .0404(11) .0351(10) .0400(11) -.0057(8) .0018(9) -.0082(8)
C21 .0482(12) .0463(11) .0486(12) -.0083(9) .0087(10) -.0120(9)
C22 .0483(13) .0671(15) .0773(17) -.0131(11) .0191(13) -.0192(12)
C23 .0407(13) .0686(16) .101(2) -.0051(11) -.0032(15) -.0198(14)
C24 .0490(14) .0661(15) .0767(16) -.0054(11) -.0184(13) -.0014(12)
C25 .0493(13) .0609(13) .0511(13) -.0074(10) -.0043(10) .0040(10)
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 C9 . 1.198(2) ?
O2 C8 . 1.215(2) ?
O3 C19 . 1.2184(19) ?
O4 C15 . 1.368(2) ?
O4 C18 . 1.422(3) ?
N1 C9 . 1.409(2) ?
N1 C8 . 1.409(2) yes
N1 C1 . 1.427(2) yes
C1 C2 . 1.380(3) ?
C1 C6 . 1.403(2) yes
C2 C3 . 1.383(3) ?
C2 H2A . .9300 ?
C3 C4 . 1.374(3) ?
C3 H3A . .9300 ?
C4 C5 . 1.390(3) ?
C4 H4A . .9300 ?
C5 C6 . 1.383(3) ?
C5 H5A . .9300 ?
C6 C7 . 1.464(2) yes
C7 C11 . 1.349(2) yes
C7 C8 . 1.486(2) yes
C9 C10 . 1.480(3) ?
C10 H10A . .9600 ?
C10 H10B . .9600 ?
C10 H10C . .9600 ?
C11 C12 . 1.485(2) yes
C11 C19 . 1.522(2) yes
C12 C13 . 1.385(2) ?
C12 C17 . 1.394(2) ?
C13 C14 . 1.380(2) ?
C13 H13A . .9300 ?
C14 C15 . 1.378(3) ?
C14 H14A . .9300 ?
C15 C16 . 1.390(3) ?
C16 C17 . 1.370(3) ?
C16 H16A . .9300 ?
C17 H17A . .9300 ?
C18 H18A . .9600 ?
C18 H18B . .9600 ?
C18 H18C . .9600 ?
C19 C20 . 1.476(3) yes
C20 C21 . 1.382(2) ?
C20 C25 . 1.394(3) ?
C21 C22 . 1.383(3) ?
C21 H21A . .9300 ?
C22 C23 . 1.372(3) ?
C22 H22A . .9300 ?
C23 C24 . 1.372(3) ?
C23 H23A . .9300 ?
C24 C25 . 1.375(3) ?
C24 H24A . .9300 ?
C25 H25A . .9300 ?