#------------------------------------------------------------------------------
#$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200877.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_2200877
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-(2-chloro-2,3-dihydrobenzofuran-3-yl)-1,2-dihydro-3-hydroxy-2-oxo-
3H-indole
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o37
_journal_page_last               o39
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C18 H14 Cl N O4'
_chemical_formula_moiety         'C18 H14 Cl N O4'
_chemical_formula_sum            'C18 H14 Cl N O4'
_chemical_formula_weight         343.75
_chemical_melting_point          406
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                109.5410(10)
_cell_angle_beta                 97.2270(10)
_cell_angle_gamma                104.4270(10)
_cell_formula_units_Z            2
_cell_length_a                   7.86750(10)
_cell_length_b                   9.0796(2)
_cell_length_c                   12.4097(2)
_cell_measurement_temperature    293(2)
_cell_volume                     787.54(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.450
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_chemical_melting_point' value '406K' was changed to '406' - 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               2200877
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cl1 .15018(10) .45538(11) .18958(8) .0527(3) Uani d . 1 . . Cl
O1 1.2326(3) .9055(4) .2714(2) .0627(7) Uani d . 1 . . O
O2 .7094(3) .9129(3) .1841(2) .0551(7) Uani d . 1 . . O
O3 .5619(3) .8896(3) .3883(2) .0443(6) Uani d . 1 . . O
H3B .483(5) .885(4) .341(3) .040(10) Uiso d . 1 . . H
O4 .4294(3) .4021(3) .29140(18) .0428(5) Uani d . 1 . . O
N1 .9435(3) .8656(3) .2887(2) .0310(5) Uani d . 1 . . N
C1 .7844(3) .7563(3) .4039(2) .0296(6) Uani d . 1 . . C
C2 .7651(4) .7039(4) .4943(3) .0431(7) Uani d . 1 . . C
H2A .6532 .6774 .5125 .052 Uiso calc R 1 . . H
C3 .9147(5) .6907(4) .5588(3) .0526(9) Uani d . 1 . . C
H3A .9022 .6508 .6182 .063 Uiso calc R 1 . . H
C4 1.0811(4) .7368(4) .5342(3) .0480(8) Uani d . 1 . . C
H4A 1.1800 .7275 .5780 .058 Uiso calc R 1 . . H
C5 1.1059(4) .7965(3) .4468(2) .0368(7) Uani d . 1 . . C
H5A 1.2197 .8309 .4328 .044 Uiso calc R 1 . . H
C6 .9552(4) .8031(3) .3808(2) .0285(6) Uani d . 1 . . C
C7 .7660(4) .8651(3) .2562(3) .0332(6) Uani d . 1 . . C
C8 .6484(3) .7825(3) .3225(2) .0311(6) Uani d . 1 . . C
C9 1.0879(4) .9188(4) .2399(3) .0377(7) Uani d . 1 . . C
C10 1.0544(5) .9821(5) .1469(3) .0571(9) Uani d . 1 . . C
H10A .9487 .9067 .0882 .086 Uiso calc R 1 . . H
H10B 1.1562 .9935 .1116 .086 Uiso calc R 1 . . H
H10C 1.0365 1.0874 .1804 .086 Uiso calc R 1 . . H
C11 .5070(3) .6266(3) .2298(2) .0296(6) Uani d . 1 . . C
H11A .4407 .6557 .1718 .036 Uiso calc R 1 . . H
C12 .5808(4) .4907(3) .1676(2) .0317(6) Uani d . 1 . . C
C13 .6819(4) .4727(4) .0829(2) .0372(7) Uani d . 1 . . C
H13A .7168 .5546 .0536 .045 Uiso calc R 1 . . H
C14 .7301(4) .3299(4) .0427(3) .0486(8) Uani d . 1 . . C
H14A .7975 .3155 -.0143 .058 Uiso calc R 1 . . H
C15 .6785(5) .2109(4) .0866(3) .0525(9) Uani d . 1 . . C
H15A .7122 .1163 .0588 .063 Uiso calc R 1 . . H
C16 .5778(5) .2260(4) .1712(3) .0501(9) Uani d . 1 . . C
H16A .5433 .1444 .2008 .060 Uiso calc R 1 . . H
C17 .5315(4) .3680(4) .2091(3) .0373(7) Uani d . 1 . . C
C18 .3736(4) .5357(4) .2845(3) .0375(7) Uani d . 1 . . C
H18A .3734 .6096 .3628 .045 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
Cl1 .0277(4) .0624(6) .0610(6) .0016(4) .0046(4) .0259(5)
O1 .0295(12) .105(2) .0755(17) .0299(13) .0240(12) .0503(16)
O2 .0368(12) .0653(15) .0806(17) .0159(11) .0058(12) .0521(15)
O3 .0299(11) .0405(13) .0540(14) .0169(10) .0114(11) .0024(11)
O4 .0430(12) .0450(13) .0483(13) .0125(10) .0163(10) .0262(11)
N1 .0225(11) .0352(13) .0360(13) .0093(10) .0077(9) .0139(11)
C1 .0281(13) .0256(13) .0304(14) .0078(11) .0078(11) .0051(12)
C2 .0399(17) .0502(19) .0338(16) .0059(14) .0097(13) .0148(14)
C3 .055(2) .063(2) .0377(17) .0094(18) .0054(16) .0242(17)
C4 .0442(18) .062(2) .0392(17) .0217(16) .0001(14) .0207(16)
C5 .0310(15) .0362(16) .0390(16) .0127(12) .0034(12) .0092(13)
C6 .0285(13) .0239(13) .0293(13) .0085(10) .0076(11) .0047(11)
C7 .0256(13) .0274(14) .0470(16) .0091(11) .0073(12) .0145(13)
C8 .0232(13) .0352(15) .0356(15) .0124(11) .0098(11) .0109(13)
C9 .0318(15) .0380(16) .0430(17) .0100(12) .0147(13) .0135(14)
C10 .0465(19) .075(2) .067(2) .0172(18) .0263(18) .045(2)
C11 .0246(13) .0301(14) .0337(14) .0069(11) .0069(11) .0127(12)
C12 .0278(13) .0340(15) .0296(14) .0083(11) .0026(11) .0099(12)
C13 .0341(15) .0400(17) .0334(15) .0112(13) .0075(12) .0093(13)
C14 .0380(17) .067(2) .0384(17) .0259(16) .0082(14) .0100(16)
C15 .052(2) .047(2) .056(2) .0268(16) .0036(17) .0104(17)
C16 .056(2) .0327(17) .057(2) .0135(15) .0005(17) .0165(16)
C17 .0299(14) .0415(17) .0375(16) .0080(13) .0022(12) .0158(14)
C18 .0258(14) .0463(18) .0378(15) .0082(13) .0085(12) .0146(14)
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
Cl1 C18 . 1.810(3) yes
O1 C9 . 1.204(4) ?
O2 C7 . 1.201(3) ?
O3 C8 . 1.419(3) yes
O3 H3B . .78(3) ?
O4 C17 . 1.380(4) yes
O4 C18 . 1.413(3) yes
N1 C7 . 1.403(4) ?
N1 C9 . 1.409(3) ?
N1 C6 . 1.438(3) ?
C1 C2 . 1.369(4) ?
C1 C6 . 1.401(4) ?
C1 C8 . 1.495(4) yes
C2 C3 . 1.391(5) ?
C2 H2A . .93 ?
C3 C4 . 1.377(5) ?
C3 H3A . .93 ?
C4 C5 . 1.379(4) ?
C4 H4A . .93 ?
C5 C6 . 1.380(4) ?
C5 H5A . .93 ?
C7 C8 . 1.534(4) yes
C8 C11 . 1.540(4) yes
C9 C10 . 1.475(4) ?
C10 H10A . .96 ?
C10 H10B . .96 ?
C10 H10C . .96 ?
C11 C12 . 1.513(4) yes
C11 C18 . 1.538(4) yes
C11 H11A . .98 ?
C12 C17 . 1.370(4) ?
C12 C13 . 1.387(4) ?
C13 C14 . 1.391(4) ?
C13 H13A . .93 ?
C14 C15 . 1.364(5) ?
C14 H14A . .93 ?
C15 C16 . 1.384(5) ?
C15 H15A . .93 ?
C16 C17 . 1.373(4) ?
C16 H16A . .93 ?
C18 H18A . .98 ?