#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/11/2011175.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_2011175
loop_
_publ_author_name
'Thinapong, Pongchan'
'Rangsiman, Orapin'
'Tuchinda, Patoomratana'
'Munyoo, Bamroong'
'Pohmakotr, Manat'
'Reutrakul, Vichai'
_publ_section_title
;
9,10-Dimethoxy-4-methyl-1,2-dihydro-1-azaanthracen-2-one (kalasinamide),
a new azaanthracene alkaloid
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              e309
_journal_page_last               e310
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C16 H15 N O3'
_chemical_formula_sum            'C16 H15 N O3'
_chemical_formula_weight         269.300
_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                90.0(2)
_cell_angle_beta                 105.8(2)
_cell_angle_gamma                90.0(2)
_cell_formula_units_Z            4
_cell_length_a                   10.005(5)
_cell_length_b                   16.449(5)
_cell_length_c                   8.186(5)
_cell_measurement_temperature    298
_cell_volume                     1297.0(10)
_exptl_crystal_density_diffrn    1.380
_[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               2011175
loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
-X,-Y,-Z
'-X,+Y+ 1/2,-Z+ 1/2'
'+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
O1 .19412(15) .53442(9) .14924(18) .0430(4) Uani d . 1 . . O
O2 .66117(17) .52286(12) .4852(2) .0579(5) Uani d . 1 . . O
O3 .48398(17) .70615(9) -.22291(19) .0487(4) Uani d . 1 . . O
N1 .47139(18) .55055(11) .2710(2) .0407(5) Uani d . 1 . . N
H1 .4206 .5260 .3250 .049 Uiso calc R 1 . . H
C2 .6097(2) .55317(14) .3438(3) .0450(5) Uani d . 1 . . C
C3 .6901(2) .59236(15) .2461(3) .0496(6) Uani d . 1 . . C
H3 .7860 .5936 .2908 .060 Uiso calc R 1 . . H
C4 .6361(2) .62745(14) .0946(3) .0445(5) Uani d . 1 . . C
C5 .1947(3) .69683(14) -.3442(3) .0494(6) Uani d . 1 . . C
H5 .2425 .7285 -.4038 .059 Uiso calc R 1 . . H
C6 .0547(3) .68918(16) -.4028(3) .0576(7) Uani d . 1 . . C
H6 .0077 .7157 -.5020 .069 Uiso calc R 1 . . H
C7 -.0195(3) .64184(18) -.3157(3) .0589(7) Uani d . 1 . . C
H7 -.1149 .6357 -.3596 .071 Uiso calc R 1 . . H
C8 .0469(2) .60464(15) -.1668(3) .0489(6) Uani d . 1 . . C
H8 -.0036 .5742 -.1086 .059 Uiso calc R 1 . . H
C9 .2642(2) .57739(12) .0551(3) .0374(5) Uani d . 1 . . C
C10 .4140(2) .66153(12) -.1314(3) .0393(5) Uani d . 1 . . C
C11 .7350(3) .6661(2) .0077(4) .0697(8) Uani d . 1 . . C
H11A .8264 .6677 .0847 .104 Uiso calc R 1 . . H
H11B .7047 .7204 -.0263 .104 Uiso calc R 1 . . H
H11C .7368 .6347 -.0905 .104 Uiso calc R 1 . . H
C12 .1369(3) .58426(17) .2573(3) .0548(6) Uani d . 1 . . C
H12A .2072 .6205 .3209 .082 Uiso calc R 1 . . H
H12B .1046 .5503 .3340 .082 Uiso calc R 1 . . H
H12C .0607 .6153 .1893 .082 Uiso calc R 1 . . H
C13 .5062(4) .66468(17) -.3667(4) .0671(8) Uani d . 1 . . C
H13A .5741 .6227 -.3289 .101 Uiso calc R 1 . . H
H13B .5388 .7026 -.4362 .101 Uiso calc R 1 . . H
H13C .4205 .6410 -.4314 .101 Uiso calc R 1 . . H
C41 .4869(2) .62533(12) .0213(3) .0377(5) Uani d . 1 . . C
C81 .1926(2) .61220(13) -.1007(3) .0396(5) Uani d . 1 . . C
C91 .4058(2) .58486(12) .1147(2) .0360(5) Uani d . 1 . . C
C101 .2686(2) .65706(12) -.1931(3) .0404(5) Uani d . 1 . . C
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
O1 .0419(8) .0495(8) .0414(8) -.0065(6) .0178(7) .0028(6)
O2 .0444(9) .0837(13) .0440(9) .0057(8) .0092(7) .0177(9)
O3 .0615(10) .0490(9) .0432(9) -.0067(7) .0274(8) .0038(7)
N1 .0371(10) .0512(10) .0361(9) .0001(8) .0136(8) .0078(8)
C2 .0392(12) .0562(13) .0405(12) .0033(10) .0121(10) .0025(10)
C3 .0339(11) .0658(15) .0498(13) -.0012(10) .0125(10) .0021(11)
C4 .0405(12) .0513(12) .0465(13) -.0001(10) .0202(10) .0024(10)
C5 .0629(15) .0504(13) .0355(11) .0038(11) .0146(11) .0018(10)
C6 .0631(16) .0673(16) .0375(12) .0133(13) .0052(11) .0063(11)
C7 .0458(13) .0809(17) .0437(13) .0043(12) .0013(11) -.0008(12)
C8 .0435(12) .0611(14) .0417(12) -.0025(11) .0105(10) -.0038(10)
C9 .0390(11) .0413(10) .0345(10) -.0031(9) .0145(9) .0001(8)
C10 .0484(12) .0397(11) .0347(11) -.0018(9) .0198(9) -.0005(8)
C11 .0439(14) .096(2) .0766(19) -.0019(14) .0284(13) .0244(16)
C12 .0500(14) .0719(16) .0491(14) .0083(12) .0249(11) .0060(12)
C13 .095(2) .0667(16) .0551(16) -.0054(15) .0461(15) .0016(13)
C41 .0406(11) .0396(11) .0370(11) -.0009(9) .0173(9) -.0032(8)
C81 .0417(11) .0445(11) .0331(11) -.0014(9) .0110(9) -.0052(9)
C91 .0405(11) .0387(10) .0301(10) .0012(9) .0120(8) -.0015(8)
C101 .0501(13) .0405(11) .0319(11) .0007(9) .0130(9) -.0021(8)
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
O1 C9 . 1.371(3) ?
O1 C12 . 1.435(3) ?
O2 C2 . 1.237(3) ?
O3 C10 . 1.371(3) ?
O3 C13 . 1.429(3) ?
N1 C2 . 1.351(4) ?
N1 C91 . 1.389(3) ?
N1 H1 . .8600 ?
C2 C3 . 1.433(4) ?
C3 C4 . 1.342(4) ?
C3 H3 . .9300 ?
C4 C41 . 1.451(4) ?
C4 C11 . 1.508(4) ?
C5 C6 . 1.357(4) ?
C5 C101 . 1.417(4) ?
C5 H5 . .9300 ?
C6 C7 . 1.398(4) ?
C6 H6 . .9300 ?
C7 C8 . 1.365(4) ?
C7 H7 . .9300 ?
C8 C81 . 1.416(4) ?
C8 H8 . .9300 ?
C9 C91 . 1.374(3) ?
C9 C81 . 1.404(4) ?
C10 C41 . 1.398(4) ?
C10 C101 . 1.406(4) ?
C11 H11A . .9600 ?
C11 H11B . .9600 ?
C11 H11C . .9600 ?
C12 H12A . .9600 ?
C12 H12B . .9600 ?
C12 H12C . .9600 ?
C13 H13A . .9600 ?
C13 H13B . .9600 ?
C13 H13C . .9600 ?
C41 C91 . 1.423(3) ?
C81 C101 . 1.417(3) ?