#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200228.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_2200228
loop_
_publ_author_name
'Vi\<snjevac, Aleksandar'
'Koji\'c-Prodi\'c, Biserka'
_publ_section_title
;
Ethyl 7-chloro-2,3-dihydro-2-oxo-5-phenyl-1H-1,4-benzodiazepine-3-carboxylate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o356
_journal_page_last               o357
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C18 H15 Cl N2 O3'
_chemical_formula_moiety         'C18 H15 Cl N2 O3'
_chemical_formula_sum            'C18 H15 Cl N2 O3'
_chemical_formula_weight         342.77
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.4280(10)
_cell_length_b                   9.346(2)
_cell_length_c                   22.506(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3245(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.403
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               2200228
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,y,1/2-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
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 .0603(10) .0627(10) .0832(13) -.0100(10) .0037(10) .0168(10)
O10 .061(3) .100(4) .039(3) -.012(3) .010(2) .006(3)
O12 .189(6) .062(4) .067(4) -.020(4) -.030(4) .001(3)
O13 .088(4) .077(4) .060(3) .006(3) -.016(3) .005(3)
N1 .045(3) .066(4) .046(3) .005(3) .009(3) -.018(3)
N4 .055(3) .054(3) .028(3) -.011(3) .003(3) -.007(3)
C2 .047(4) .069(5) .032(4) -.005(4) -.017(4) -.011(4)
C3 .057(4) .045(4) .033(3) -.005(3) .007(3) -.007(3)
C5 .043(4) .044(4) .038(4) -.012(3) .007(3) -.006(3)
C6 .044(4) .041(4) .048(4) -.001(3) .000(3) -.005(3)
C7 .032(3) .044(4) .079(5) -.012(3) -.010(3) .014(4)
C8 .040(3) .046(4) .082(5) .001(3) -.017(4) -.020(4)
C9 .048(4) .054(4) .049(4) .004(3) -.004(3) -.013(4)
C11 .078(5) .054(5) .039(5) -.011(4) .010(4) -.011(4)
C14 .167(9) .112(7) .067(6) .043(7) .014(6) .019(6)
C15 .229(14) .212(13) .084(8) .043(11) -.004(9) .045(9)
C16 .049(4) .041(4) .032(3) -.012(3) .011(3) .001(3)
C17 .064(4) .048(4) .048(4) -.011(4) -.001(4) .002(4)
C18 .070(5) .062(5) .066(5) -.016(4) .001(4) -.018(4)
C19 .083(5) .069(5) .056(5) -.023(4) .000(5) -.015(4)
C20 .069(5) .085(6) .055(5) .001(4) -.013(4) .006(4)
C21 .064(4) .059(4) .059(5) .010(4) -.004(4) -.004(4)
C51 .033(3) .054(4) .044(4) -.006(3) -.003(3) -.005(3)
C91 .027(3) .060(4) .044(4) -.006(3) .000(3) -.004(4)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_type_symbol
Cl1 .29888(11) -.32134(18) .409440(9) .0687(6) Uani 1.000 Cl
O10 .4591(3) .1813(5) .14223(10) .0667(19) Uani 1.000 O
O12 .3472(5) .4576(6) .2002(2) .106(3) Uani 1.000 O
O13 .2746(3) .2977(5) .1475(2) .075(2) Uani 1.000 O
N1 .4465(3) -.0007(6) .2079(2) .0523(19) Uani 1.000 N
N4 .3972(3) .2492(6) .2808(2) .0457(17) Uani 1.000 N
C2 .4249(4) .1296(8) .1863(2) .049(3) Uani 1.000 C
C3 .3585(4) .2072(6) .2240(2) .045(2) Uani 1.000 C
C5 .4084(4) .1492(6) .3189(2) .042(2) Uani 1.000 C
C6 .3557(3) -.0843(6) .3561(2) .044(2) Uani 1.000 C
C7 .3398(4) -.2231(7) .3488(3) .052(2) Uani 1.000 C
C8 .3562(4) -.2950(7) .2960(3) .056(2) Uani 1.000 C
C9 .3899(4) -.2177(7) .2508(3) .050(2) Uani 1.000 C
C11 .3270(5) .3373(8) .1909(3) .057(3) Uani 1.000 C
C14 .2369(8) .4081(10) .1079(3) .115(4) Uani 1.000 C
C15 .2723(9) .3933(12) .0536(4) .175(7) Uani 1.000 C
C16 .4433(4) .1955(6) .3782(2) .041(2) Uani 1.000 C
C17 .4134(4) .3206(7) .4032(2) .053(2) Uani 1.000 C
C18 .4411(5) .3634(8) .4594(3) .066(3) Uani 1.000 C
C19 .4977(5) .2781(8) .4896(3) .069(3) Uani 1.000 C
C20 .5297(5) .1566(8) .4646(3) .070(3) Uani 1.000 C
C21 .5021(4) .1102(7) .4088(3) .061(3) Uani 1.000 C
C51 .3898(3) -.0018(6) .3105(2) .044(2) Uani 1.000 C
C91 .4071(3) -.0731(7) .2561(2) .044(2) Uani 1.000 C
H1 .488710 -.044040 .190580 .0625 Uiso 1.000 H
H3 .309320 .143350 .231560 .0540 Uiso 1.000 H
H6 .343690 -.041680 .392510 .0534 Uiso 1.000 H
H8 .344570 -.392090 .291950 .0672 Uiso 1.000 H
H9 .401800 -.263150 .214950 .0600 Uiso 1.000 H
H14A .249120 .502660 .123470 .1384 Uiso 1.000 H
H14B .174500 .396310 .105620 .1384 Uiso 1.000 H
H15A .243640 .317200 .032700 .2627 Uiso 1.000 H
H15B .265570 .480880 .031750 .2627 Uiso 1.000 H
H15C .332790 .371380 .057440 .2627 Uiso 1.000 H
H17 .374130 .377000 .382390 .0638 Uiso 1.000 H
H18 .421410 .448480 .475950 .0793 Uiso 1.000 H
H19 .514610 .303500 .527790 .0831 Uiso 1.000 H
H20 .570870 .103340 .485210 .0836 Uiso 1.000 H
H21 .522320 .024990 .392640 .0726 Uiso 1.000 H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C7 . . 1.762(7) no
O10 C2 . . 1.223(6) no
O12 C11 . . 1.186(9) no
O13 C11 . . 1.321(9) no
O13 C14 . . 1.482(10) no
N1 C2 . . 1.353(9) no
N1 C91 . . 1.415(7) no
N4 C3 . . 1.464(7) no
N4 C5 . . 1.280(7) no
N1 H1 . . .8603 no
C2 C3 . . 1.515(8) no
C3 C11 . . 1.507(9) no
C5 C51 . . 1.453(8) no
C5 C16 . . 1.502(7) no
C6 C51 . . 1.387(7) no
C6 C7 . . 1.331(9) no
C7 C8 . . 1.388(9) no
C8 C9 . . 1.352(9) no
C9 C91 . . 1.383(9) no
C14 C15 . . 1.346(13) no
C16 C21 . . 1.390(9) no
C16 C17 . . 1.378(8) no
C17 C18 . . 1.393(8) no
C18 C19 . . 1.364(11) no
C19 C20 . . 1.360(10) no
C20 C21 . . 1.395(10) no
C51 C91 . . 1.419(7) no
C3 H3 . . .9803 no
C6 H6 . . .9296 no
C8 H8 . . .9299 no
C9 H9 . . .9299 no
C14 H14A . . .9696 no
C14 H14B . . .9702 no
C15 H15A . . .9607 no
C15 H15B . . .9608 no
C15 H15C . . .9593 no
C17 H17 . . .9297 no
C18 H18 . . .9294 no
C19 H19 . . .9288 no
C20 H20 . . .9308 no
C21 H21 . . .9297 no