#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012594.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_2012594
loop_
_publ_author_name
'Zolotoy, Alexander B.'
'Botoshansky, Mark'
'Kaftory, Menahem'
_publ_section_title
;
1-Methyl-5,6,7,8-tetrahydroquinoxalin-2(1H)-one
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o148
_journal_page_last               o150
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C9 H12 N2 O'
_chemical_formula_moiety         'C9 H12 N2 O'
_chemical_formula_sum            'C9 H12 N2 O'
_chemical_formula_weight         164.21
_chemical_name_common            monlow
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.75(3)
_cell_angle_beta                 97.13(3)
_cell_angle_gamma                102.56(2)
_cell_formula_units_Z            4
_cell_length_a                   6.7910(10)
_cell_length_b                   11.170(2)
_cell_length_c                   11.246(2)
_cell_measurement_temperature    140
_cell_volume                     822.4(3)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.326
_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 
;
_cod_database_code               2012594
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
O1A .2239(3) -.17856(15) 1.11151(15) .0375(5) Uani d . 1 . . O
N1A .2699(3) .02797(17) 1.08888(15) .0252(5) Uani d . 1 . . N
N2A .2279(3) -.02539(18) .84358(17) .0309(5) Uani d . 1 . . N
C1A .2356(3) -.0945(2) 1.0443(2) .0270(5) Uani d . 1 . . C
C2A .2766(3) .12215(19) 1.01429(19) .0240(5) Uani d . 1 . . C
C3A .2582(3) .0945(2) .89320(19) .0268(5) Uani d . 1 . . C
C4A .2171(4) -.1128(2) .9151(2) .0293(6) Uani d . 1 . . C
C5A .3014(5) .0536(3) 1.2208(2) .0382(7) Uani d . 1 . . C
C6A .2737(4) .1916(2) .8069(2) .0369(6) Uani d . 1 . . C
C7A .3755(5) .3187(2) .8697(3) .0424(7) Uani d . 1 . . C
C8A .2731(4) .3420(2) .9791(3) .0405(7) Uani d . 1 . . C
C9A .3055(4) .2518(2) 1.0712(2) .0334(6) Uani d . 1 . . C
O1B .2489(3) .63679(14) .74832(15) .0386(5) Uani d . 1 . . O
N1B .0070(3) .45958(16) .68387(15) .0251(5) Uani d . 1 . . N
N2B .2531(3) .39788(17) .52403(16) .0291(5) Uani d . 1 . . N
C1B .1914(3) .5396(2) .6813(2) .0275(5) Uani d . 1 . . C
C2B -.0592(3) .35216(19) .60677(19) .0253(5) Uani d . 1 . . C
C3B .0674(3) .3220(2) .53033(19) .0265(5) Uani d . 1 . . C
C4B .3102(4) .5000(2) .5948(2) .0301(6) Uani d . 1 . . C
C5B -.1193(4) .4905(3) .7740(3) .0371(6) Uani d . 1 . . C
C6B .0132(4) .2033(2) .4490(2) .0323(6) Uani d . 1 . . C
C7B -.1658(4) .1123(2) .4837(2) .0359(6) Uani d . 1 . . C
C8B -.3362(4) .1764(2) .5046(2) .0344(6) Uani d . 1 . . C
C9B -.2681(4) .2749(2) .6111(2) .0295(6) Uani d . 1 . . C
H4A1 .204(4) -.197(2) .882(2) .041(7) Uiso d . 1 . . H
H5A1 .164(5) .055(3) 1.252(3) .074(10) Uiso d . 1 . . H
H5A2 .346(4) -.015(2) 1.255(2) .045(8) Uiso d . 1 . . H
H5A3 .395(5) .132(3) 1.245(3) .062(9) Uiso d . 1 . . H
H6A1 .134(4) .189(2) .768(2) .050(8) Uiso d . 1 . . H
H6A2 .351(4) .171(2) .742(2) .045(7) Uiso d . 1 . . H
H7A1 .525(5) .319(2) .902(3) .059(9) Uiso d . 1 . . H
H7A2 .367(5) .384(3) .814(3) .062(9) Uiso d . 1 . . H
H8A1 .117(5) .329(2) .955(2) .048(8) Uiso d . 1 . . H
H8A2 .325(4) .427(3) 1.016(2) .051(8) Uiso d . 1 . . H
H9A1 .212(4) .251(2) 1.137(2) .046(7) Uiso d . 1 . . H
H9A2 .439(4) .273(2) 1.117(2) .040(7) Uiso d . 1 . . H
H4B1 .447(5) .558(3) .590(2) .058(9) Uiso d . 1 . . H
H5B1 -.020(5) .553(3) .831(3) .058(9) Uiso d . 1 . . H
H5B2 -.229(5) .524(3) .733(3) .062(9) Uiso d . 1 . . H
H5B3 -.173(5) .416(3) .812(3) .069(10) Uiso d . 1 . . H
H6B1 .145(4) .170(2) .4508(19) .027(6) Uiso d . 1 . . H
H6B2 -.014(4) .226(2) .368(2) .042(7) Uiso d . 1 . . H
H7B1 -.212(4) .042(2) .418(2) .042(7) Uiso d . 1 . . H
H7B2 -.123(4) .071(2) .561(2) .039(7) Uiso d . 1 . . H
H8B1 -.372(4) .215(2) .431(2) .043(7) Uiso d . 1 . . H
H8B2 -.463(4) .119(2) .522(2) .046(7) Uiso d . 1 . . H
H9B1 -.363(4) .331(2) .611(2) .034(7) Uiso d . 1 . . H
H9B2 -.259(3) .241(2) .689(2) .028(6) Uiso d . 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
O1A .0346(10) .0372(10) .0454(10) .0118(8) .0099(8) .0178(8)
N1A .0229(10) .0304(10) .0220(9) .0047(8) .0054(7) .0017(8)
N2A .0277(12) .0358(11) .0291(10) .0083(9) .0045(8) -.0022(9)
C1A .0171(12) .0301(12) .0346(13) .0068(10) .0039(9) .0045(10)
C2A .0184(12) .0262(12) .0269(11) .0048(9) .0020(9) .0017(9)
C3A .0219(12) .0314(13) .0281(12) .0080(10) .0029(9) .0040(10)
C4A .0242(13) .0308(13) .0337(13) .0094(10) .0046(10) -.0023(11)
C5A .0438(17) .0495(17) .0202(12) .0106(14) .0011(11) .0024(12)
C6A .0377(16) .0421(15) .0337(14) .0120(13) .0063(12) .0127(11)
C7A .0408(18) .0367(15) .0552(17) .0127(13) .0114(13) .0218(13)
C8A .0334(16) .0296(14) .0600(18) .0070(12) .0119(13) .0067(13)
C9A .0294(15) .0309(13) .0387(14) .0057(11) .0060(12) -.0029(11)
O1B .0393(11) .0296(9) .0413(10) .0023(8) -.0005(8) -.0063(8)
N1B .0266(11) .0237(10) .0253(10) .0064(8) .0050(8) .0005(8)
N2B .0282(11) .0296(10) .0302(10) .0056(9) .0083(8) .0026(8)
C1B .0244(13) .0262(12) .0307(12) .0059(10) -.0006(9) .0014(10)
C2B .0267(13) .0245(11) .0247(11) .0062(10) .0028(9) .0037(9)
C3B .0283(13) .0254(12) .0269(12) .0063(10) .0063(9) .0049(9)
C4B .0261(14) .0295(13) .0351(13) .0058(11) .0057(10) .0054(11)
C5B .0367(16) .0384(15) .0372(14) .0101(13) .0114(12) -.0062(13)
C6B .0423(16) .0300(13) .0257(13) .0095(11) .0076(11) .0005(10)
C7B .0469(17) .0256(13) .0323(13) .0046(12) .0046(11) -.0031(11)
C8B .0321(15) .0300(13) .0363(14) -.0011(11) .0023(11) .0005(11)
C9B .0288(14) .0301(13) .0298(13) .0058(11) .0043(10) .0068(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
O1A C1A . 1.239(3) ?
N1A C2A . 1.384(3) ?
N1A C1A . 1.386(3) ?
N1A C5A . 1.472(3) ?
N2A C4A . 1.301(3) ?
N2A C3A . 1.379(3) ?
C1A C4A . 1.440(3) ?
C2A C3A . 1.361(3) ?
C2A C9A . 1.507(3) ?
C3A C6A . 1.497(3) ?
C4A H4A1 . .97(2) ?
C5A H5A1 . 1.04(4) ?
C5A H5A2 . .97(3) ?
C5A H5A3 . .96(3) ?
C6A C7A . 1.520(4) ?
C6A H6A1 . .99(3) ?
C6A H6A2 . 1.00(3) ?
C7A C8A . 1.522(4) ?
C7A H7A1 . 1.03(3) ?
C7A H7A2 . 1.00(3) ?
C8A C9A . 1.520(4) ?
C8A H8A1 . 1.04(3) ?
C8A H8A2 . .98(3) ?
C9A H9A1 . 1.04(3) ?
C9A H9A2 . .96(3) ?
O1B C1B . 1.239(2) ?
N1B C1B . 1.376(3) ?
N1B C2B . 1.388(3) ?
N1B C5B . 1.477(3) ?
N2B C4B . 1.303(3) ?
N2B C3B . 1.371(3) ?
C1B C4B . 1.444(3) ?
C2B C3B . 1.365(3) ?
C2B C9B . 1.500(3) ?
C3B C6B . 1.508(3) ?
C4B H4B1 . 1.02(3) ?
C5B H5B1 . .99(3) ?
C5B H5B2 . .98(3) ?
C5B H5B3 . .99(3) ?
C6B C7B . 1.515(4) ?
C6B H6B1 . 1.04(2) ?
C6B H6B2 . .97(3) ?
C7B C8B . 1.521(4) ?
C7B H7B1 . 1.01(3) ?
C7B H7B2 . 1.05(3) ?
C8B C9B . 1.526(3) ?
C8B H8B1 . .99(3) ?
C8B H8B2 . 1.01(3) ?
C9B H9B1 . 1.00(3) ?
C9B H9B2 . .98(2) ?