#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200641.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_2200641
loop_
_publ_author_name
'Anwar Usman'
'Ibrahim Abdul Razak'
'Hoong-Kun Fun'
'Suchada Chantrapromma'
'Bao-Guo Zhao'
'Jian-Hua Xu'
_publ_section_title
;
1,5-Dichloro-3,6-diphenyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o990
_journal_page_last               o991
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C18 H11 Cl2 N O2'
_chemical_formula_moiety         'C18 H11 Cl2 N O2'
_chemical_formula_sum            'C18 H11 Cl2 N O2'
_chemical_formula_weight         344.18
_chemical_melting_point          425K
_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                 97.4100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1468(2)
_cell_length_b                   14.8464(5)
_cell_length_c                   15.1091(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1589.75(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.438
_[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               2200641
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
Cl1 .30319(8) .57153(4) .15060(4) .0508(2) Uani d . 1 . . Cl
Cl2 .05751(8) .51319(5) .30901(4) .0594(2) Uani d . 1 . . Cl
O1 .6777(2) .64442(10) .26076(10) .0464(4) Uani d . 1 . . O
O2 .3266(2) .56671(10) .48054(10) .0486(4) Uani d . 1 . . O
N1 .5330(2) .61295(11) .38447(11) .0328(4) Uani d . 1 . . N
C1 .6444(3) .39557(14) .21529(13) .0347(5) Uani d . 1 . . C
C2 .7193(3) .43853(15) .14621(15) .0459(6) Uani d . 1 . . C
H2A .6700 .4935 .1248 .055 Uiso calc R 1 . . H
C3 .8669(4) .3997(2) .10929(18) .0600(7) Uani d . 1 . . C
H3A .9158 .4284 .0626 .072 Uiso calc R 1 . . H
C4 .9420(4) .3192(2) .14115(19) .0664(8) Uani d . 1 . . C
H4A 1.0437 .2942 .1172 .080 Uiso calc R 1 . . H
C5 .8667(4) .27549(19) .20838(19) .0623(7) Uani d . 1 . . C
H5A .9164 .2204 .2290 .075 Uiso calc R 1 . . H
C6 .7183(3) .31244(15) .24559(15) .0470(6) Uani d . 1 . . C
H6A .6674 .2821 .2908 .056 Uiso calc R 1 . . H
C7 .4951(3) .43752(12) .25893(13) .0333(4) Uani d . 1 . . C
C8 .3941(3) .41459(14) .32373(15) .0405(5) Uani d . 1 . . C
H8A .3830 .3611 .3547 .049 Uiso calc R 1 . . H
C9 .3044(3) .50597(14) .32907(14) .0362(5) Uani d . 1 . . C
C10 .3805(3) .56330(13) .40906(14) .0345(5) Uani d . 1 . . C
C11 .5609(3) .60431(13) .29577(13) .0327(4) Uani d . 1 . . C
C12 .4226(3) .53394(13) .25349(13) .0325(4) Uani d . 1 . . C
C13 .6479(3) .66940(13) .44723(12) .0333(4) Uani d . 1 . . C
C14 .5749(4) .74981(15) .47258(17) .0513(6) Uani d . 1 . . C
H14A .4548 .7683 .4485 .062 Uiso calc R 1 . . H
C15 .6841(5) .80231(18) .53459(19) .0650(8) Uani d . 1 . . C
H15A .6361 .8564 .5531 .078 Uiso calc R 1 . . H
C16 .8616(4) .7760(2) .56919(17) .0636(8) Uani d . 1 . . C
H16A .9338 .8121 .6107 .076 Uiso calc R 1 . . H
C17 .9337(4) .69586(19) .54259(16) .0557(7) Uani d . 1 . . C
H17A 1.0548 .6780 .5659 .067 Uiso calc R 1 . . H
C18 .8260(3) .64218(15) .48137(14) .0413(5) Uani d . 1 . . C
H18A .8737 .5879 .4633 .050 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 .0509(4) .0541(4) .0439(3) .0078(3) -.0069(2) .0023(3)
Cl2 .0280(3) .0772(5) .0731(5) -.0066(3) .0064(3) -.0184(3)
O1 .0522(10) .0444(9) .0452(9) -.0121(8) .0154(7) -.0001(7)
O2 .0508(10) .0531(10) .0452(9) -.0093(8) .0195(7) -.0088(7)
N1 .0346(9) .0293(9) .0350(9) -.0044(7) .0070(7) -.0036(7)
C1 .0368(11) .0275(10) .0395(11) -.0006(8) .0038(8) -.0092(8)
C2 .0531(15) .0357(12) .0508(14) .0008(10) .0146(11) -.0039(10)
C3 .0591(17) .0685(18) .0568(16) -.0032(14) .0241(12) -.0161(14)
C4 .0579(18) .078(2) .0649(18) .0177(15) .0121(13) -.0283(16)
C5 .0688(19) .0518(15) .0636(17) .0269(14) -.0013(13) -.0164(13)
C6 .0580(15) .0370(12) .0453(13) .0055(11) .0035(10) -.0033(10)
C7 .0372(11) .0256(10) .0372(11) -.0012(8) .0054(8) -.0037(8)
C8 .0459(13) .0293(11) .0480(13) -.0047(9) .0121(10) -.0008(9)
C9 .0282(10) .0374(11) .0440(12) -.0034(9) .0086(8) -.0066(9)
C10 .0318(11) .0317(11) .0408(12) .0010(8) .0078(8) -.0016(9)
C11 .0359(11) .0258(10) .0368(11) .0044(8) .0066(8) .0028(8)
C12 .0323(11) .0303(10) .0346(10) .0023(8) .0030(8) .0010(8)
C13 .0394(12) .0304(10) .0309(10) -.0060(9) .0073(8) -.0020(8)
C14 .0559(16) .0394(13) .0571(15) .0040(11) .0021(11) -.0094(11)
C15 .087(2) .0429(15) .0659(17) -.0083(14) .0124(15) -.0236(13)
C16 .079(2) .0665(19) .0457(15) -.0360(16) .0079(13) -.0167(13)
C17 .0433(14) .0727(19) .0495(14) -.0180(13) .0001(10) .0032(13)
C18 .0393(12) .0427(13) .0429(12) -.0044(10) .0092(9) .0012(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
Cl1 C12 . 1.765(2) yes
Cl2 C9 . 1.755(2) yes
O1 C11 . 1.202(2) yes
O2 C10 . 1.194(2) yes
N1 C11 . 1.386(2) yes
N1 C10 . 1.404(2) ?
N1 C13 . 1.441(3) yes
C1 C2 . 1.388(3) ?
C1 C6 . 1.396(3) ?
C1 C7 . 1.464(3) yes
C2 C3 . 1.382(3) ?
C2 H2A . .93 ?
C3 C4 . 1.372(4) ?
C3 H3A . .93 ?
C4 C5 . 1.372(4) ?
C4 H4A . .93 ?
C5 C6 . 1.377(3) ?
C5 H5A . .93 ?
C6 H6A . .93 ?
C7 C8 . 1.333(3) yes
C7 C12 . 1.521(3) yes
C8 C9 . 1.507(3) yes
C8 H8A . .93 ?
C9 C10 . 1.520(3) yes
C9 C12 . 1.562(3) yes
C11 C12 . 1.521(3) ?
C13 C18 . 1.371(3) ?
C13 C14 . 1.377(3) ?
C14 C15 . 1.381(4) ?
C14 H14A . .93 ?
C15 C16 . 1.366(4) ?
C15 H15A . .93 ?
C16 C17 . 1.376(4) ?
C16 H16A . .93 ?
C17 C18 . 1.378(3) ?
C17 H17A . .93 ?
C18 H18A . .93 ?