#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2004499.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_2004499
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first     455
_journal_page_last     457
_publ_section_title
;
1-(4-Iodobenzoyl)-5-methoxy-2-methyl-3-indoleacetic Acid,
an Iodinated Indomethacin Analog
;
_chemical_formula_sum     'C19 H16 I N O4'
_chemical_formula_weight     449.23
_symmetry_cell_setting    'monoclinic'
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
_cell_length_a     9.5060(10)
_cell_length_b     4.7250(10)
_cell_length_c     19.166(8)
_cell_angle_alpha     90.00
_cell_angle_beta     91.790(10)
_cell_angle_gamma     90.00
_cell_volume     860.4(4)
_cell_formula_units_Z     2
_exptl_crystal_density_diffrn     1.734
_cell_measurement_temperature     296(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
I 1 -0.25945(4) -0.25290(11) -0.10592(2)  .0586(2)
C10 1 -0.1618(5) -0.5299(12)  .2149(3)  .0342(12)
O1 1  -.0385(4) -0.5694(12)  .2312(2)  .0520(11)
C11 1 -0.1991(5) -0.4413(12)  .1424(3)  .0327(11)
C12 1 -0.1115(5) -0.252(2)    .1094(2)  .0411(10)
H12 1 -0.0379 -0.1666  .1346  .062
C13 1 -0.1324(6) -0.1904(14)  .0399(3)  .044(2)
H13 1 -0.0748 -0.0592  .0185  .066
C14 1 -0.2387(6) -0.3227(12)  .0018(3)  .039(2)
C15 1 -0.3266(6) -0.5137(13)  .0333(3)  .0417(13)
H15 1 -0.3981 -0.6028  .0073  .063
C16 1 -0.3074(6) -0.5709(13)  .1034(3)  .0369(12)
H16 1 -0.3672 -0.6973  .1249  .055
N1 1 -0.2672(4) -0.5791(9)  .2616(2)  .0265(8)
C2 1 -0.3981(5) -0.4389(10)  .2677(3)  .0285(10)
C3 1 -0.4585(5) -0.5269(10)  .3263(3)  .0284(10)
C4 1 -0.3680(4) -0.7329(16)  .3606(2)  .0265(8)
C5 1 -0.3805(5) -0.8958(12)  .4202(3)  .0296(10)
H5 1 -0.4595 -0.8806  .4473  .044
C6 1 -0.2727(5)
               -01.0823(11)  .4386(3)  .0298(10)
C7 1 -0.1548(5)
               -01.1062(12)  .3976(3)  .0335(11)
H7 1 -0.0840
            -01.2333  .4106  .050
C8 1 -0.1411(5) -0.9454(11)  .3384(3)  .0327(11)
H8 1 -0.0623 -0.9621  .3111  .049
C9 1 -0.2469(4) -0.7605(16)  .3208(2)  .0257(8)
C17 1 -0.4516(5) -0.2151(16)  .2193(3)  .0367(12)
H17A 1 -0.3742 -0.1029  .2040  .055
H17B 1 -0.5167 -0.0963  .2429  .055
H17C 1 -0.4984 -0.3014  .1796  .055
O2 1 -0.2928(3)
               -01.2360(15)  .4984(2)  .0431(8)
O3 1 -0.8417(4) -0.4330(11)  .3310(3)  .0566(12)
H3 1 -0.9067 -0.5016  .3074  .085
O4 1 -0.7170(4) -0.7347(17)  .2708(3)  .073(2)
C18 1 -0.5982(5) -0.4272(12)  .3520(3)  .0333(11)
H18A 1 -0.6042 -0.4750  .4010  .050
H18B 1 -0.6027 -0.2227  .3481  .050
C19 1 -0.7213(5) -0.5514(13)  .3133(3)  .0381(13)
C20 1 -0.1798(7)
                -01.4071(15)  .5231(3)  .049(2)
H20A 1 -0.2068
              -01.5056  .5644  .073
H20B 1 -0.0995
              -01.2900  .5339  .073
H20C 1 -0.1563
              -01.5417  .4878  .073
_cod_database_code 2004499