#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/70/2007061.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_2007061
loop_
_publ_author_name
'John Burgess'
'John Fawcett'
'David R. Russell'
'Lu Zaisheng'
_publ_section_title
;
Three N-Aryl-substituted 3-Hydroxypyridin-4-ones
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              430
_journal_page_last               433
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C14 H15 N O3'
_chemical_formula_sum            'C14 H15 N O3'
_chemical_formula_weight         245.27
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                86.250(10)
_cell_angle_beta                 78.440(10)
_cell_angle_gamma                71.920(10)
_cell_formula_units_Z            4
_cell_length_a                   7.3060(10)
_cell_length_b                   10.3510(10)
_cell_length_c                   17.321(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1219.9(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.335
_refine_ls_R_factor_obs          .0491
_refine_ls_wR_factor_obs         .1201
_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               2007061
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
O1 .0466(12) .0814(15) .0720(14) -.0121(10) -.0162(10) -.0250(11)
O2 .0656(14) .094(2) .0618(13) -.0321(12) -.0162(11) -.0164(12)
O3 .099(2) .0636(14) .0605(13) -.0088(12) -.0172(12) -.0151(11)
N1 .045(2) .095(2) .080(2) -.0042(13) -.0152(13) -.047(2)
C2B .056(4) .056(7) .029(5) -.008(5) -.010(4) .002(4)
C2C .040(4) .071(8) .032(5) -.011(5) -.019(4) .005(4)
C1B .078(5) .086(5) .064(5) -.020(4) -.036(4) .008(4)
C1C .067(4) .067(4) .061(4) -.026(3) -.025(3) -.012(3)
C3 .042(2) .089(2) .085(2) -.002(2) -.018(2) -.045(2)
C4 .043(2) .063(2) .073(2) -.0044(14) -.0205(15) -.025(2)
C5 .053(2) .061(2) .070(2) -.0107(15) -.019(2) -.019(2)
C6 .053(2) .093(2) .078(2) -.015(2) -.022(2) -.032(2)
C7 .043(2) .098(3) .091(3) -.010(2) -.019(2) -.043(2)
C8 .045(2) .077(2) .073(2) .000(2) -.021(2) -.030(2)
C9 .050(2) .071(2) .076(2) -.014(2) -.008(2) -.021(2)
C10 .052(2) .057(2) .072(2) -.0070(15) -.011(2) -.020(2)
C11 .063(2) .056(2) .062(2) -.001(2) -.025(2) -.013(2)
C12 .110(3) .058(2) .066(2) -.007(2) -.034(2) -.005(2)
C13 .097(3) .053(2) .081(2) .006(2) -.040(2) -.024(2)
C14 .082(2) .067(2) .073(2) .000(2) -.025(2) -.026(2)
O1A .0490(12) .0739(14) .0662(13) -.0165(10) -.0212(10) .0005(10)
O2A .0578(13) .0736(14) .0582(13) -.0170(11) -.0179(10) .0012(10)
O3A .098(2) .0637(14) .0653(14) -.0299(12) -.0261(12) .0068(11)
N1A .0508(15) .0504(13) .0557(14) -.0130(11) -.0195(12) -.0087(11)
C1A .070(2) .064(2) .072(2) -.021(2) -.032(2) -.010(2)
C2A .053(2) .046(2) .062(2) -.0089(13) -.0245(14) -.0055(13)
C3A .046(2) .0382(14) .059(2) -.0086(12) -.0188(13) -.0112(12)
C4A .043(2) .0409(15) .060(2) -.0072(12) -.0172(13) -.0116(12)
C5A .051(2) .044(2) .058(2) -.0104(13) -.0185(14) -.0107(13)
C6A .053(2) .059(2) .055(2) -.0116(14) -.0224(14) -.0092(13)
C7A .046(2) .058(2) .064(2) -.0113(14) -.0196(15) -.0131(14)
C8A .049(2) .049(2) .053(2) -.0125(13) -.0179(13) -.0074(13)
C9A .063(2) .050(2) .067(2) -.0175(14) -.014(2) -.0160(14)
C10A .070(2) .044(2) .077(2) -.0200(15) -.021(2) -.006(2)
C11A .061(2) .051(2) .058(2) -.0161(14) -.0239(15) .0011(14)
C12A .072(2) .051(2) .058(2) -.0158(15) -.022(2) -.0082(14)
C13A .065(2) .044(2) .058(2) -.0146(14) -.0200(15) -.0059(13)
C14A .111(3) .067(2) .089(3) -.039(2) -.043(2) .019(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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
O1 -.2917(3) .6671(2) .87936(12) .0665(6) Uani d . 1 . O
H1A -.2175(3) .6358(2) .82381(12) .080 Uiso d R 1 . H
O2 -.4924(3) .6163(2) .77347(12) .0707(6) Uani d . 1 . O
O3 -1.1944(4) .9101(2) 1.29659(12) .0770(7) Uani d . 1 . O
N1 -.7754(4) .7289(3) .9976(2) .0746(8) Uani d . 1 . N
C2B -.4667(17) .7688(11) 1.0217(5) .049(2) Uani d P .50 . C
H2BA -.3797(17) .8152(11) .9924(5) .080 Uiso d PR .50 . H
H2BB -.5578(17) .8291(11) 1.0615(5) .080 Uiso d PR .50 . H
C2C -.4690(16) .7185(11) 1.0461(6) .048(2) Uani d P .50 . C
H2CA -.5463(16) .7106(11) 1.0970(6) .080 Uiso d PR .50 . H
H2CB -.3502(16) .6436(11) 1.0399(6) .080 Uiso d PR .50 . H
C1B -.3666(13) .6425(8) 1.0640(4) .074(2) Uani d P .50 . C
H1BA -.4836(13) .6084(8) 1.1030(4) .080 Uiso d PR .50 . H
H1BB -.3057(13) .6601(8) 1.1034(4) .080 Uiso d PR .50 . H
H1BC -.2716(13) .5852(8) 1.0234(4) .080 Uiso d PR .50 . H
C1C -.4160(9) .8491(7) 1.0353(4) .061(2) Uani d P .50 . C
H1CB -.3471(9) .8386(7) .9703(4) .080 Uiso d PR .50 . H
H1CA -.5166(9) .9225(7) 1.0313(4) .080 Uiso d PR .50 . H
H1CC -.3441(9) .8584(7) 1.0709(4) .080 Uiso d PR .50 . H
C3 -.5781(4) .7186(3) .9752(2) .0732(10) Uani d . 1 . C
C4 -.4854(4) .6792(3) .9000(2) .0601(8) Uani d . 1 . C
C5 -.5841(4) .6505(3) .8427(2) .0609(8) Uani d . 1 . C
C6 -.7841(4) .6611(3) .8705(2) .0730(10) Uani d . 1 . C
H6A -.8571(4) .6412(3) .8350(2) .080 Uiso d R 1 . H
C7 -.8721(5) .7001(4) .9446(2) .0771(10) Uani d . 1 . C
H7A -1.0080(5) .7064(4) .9615(2) .080 Uiso d R 1 . H
C8 -.8844(4) .7784(4) 1.0747(2) .0661(9) Uani d . 1 . C
C9 -.9352(4) .9141(3) 1.0924(2) .0663(9) Uani d . 1 . C
H9A -.8981(4) .9745(3) 1.0523(2) .080 Uiso d R 1 . H
C10 -1.0387(4) .9613(3) 1.1663(2) .0617(8) Uani d . 1 . C
H10A -1.0751(4) 1.0561(3) 1.1784(2) .080 Uiso d R 1 . H
C11 -1.0920(5) .8730(3) 1.2218(2) .0618(8) Uani d . 1 . C
C12 -1.0425(6) .7372(3) 1.2035(2) .0794(10) Uani d . 1 . C
H12A -1.0818(6) .6763(3) 1.2428(2) .080 Uiso d R 1 . H
C13 -.9392(5) .6894(3) 1.1308(2) .0791(11) Uani d . 1 . C
H13A -.9054(5) .5952(3) 1.1174(2) .080 Uiso d R 1 . H
C14 -1.2228(5) 1.0442(3) 1.3213(2) .0765(10) Uani d . 1 . C
H14A -1.2974(5) 1.0579(3) 1.3740(2) .080 Uiso d R 1 . H
H14B -1.0971(5) 1.0562(3) 1.3199(2) .080 Uiso d R 1 . H
H14C -1.2917(5) 1.1089(3) 1.2866(2) .080 Uiso d R 1 . H
O1A -.3014(3) .6912(2) .63987(12) .0621(5) Uani d . 1 . O
H1AA -.3199(3) .6658(2) .69539(12) .080 Uiso d R 1 . H
O2A -.0487(3) .6036(2) .74322(12) .0629(6) Uani d . 1 . O
O3A .4212(3) .8891(2) .22101(12) .0734(6) Uani d . 1 . O
N1A .1509(3) .7143(2) .52019(13) .0511(6) Uani d . 1 . N
C1A -.2051(5) .6592(3) .4418(2) .0656(8) Uani d . 1 . C
H1AB -.2932(5) .6963(3) .4060(2) .080 Uiso d R 1 . H
H1AC -.0794(5) .6085(3) .4128(2) .080 Uiso d R 1 . H
H1AD -.2568(5) .6001(3) .4788(2) .080 Uiso d R 1 . H
C2A -.1819(4) .7740(3) .4858(2) .0533(7) Uani d . 1 . C
H2AA -.3082(4) .8255(3) .5140(2) .080 Uiso d R 1 . H
H2AB -.1325(4) .8338(3) .4486(2) .080 Uiso d R 1 . H
C3A -.0453(4) .7238(2) .5435(2) .0470(7) Uani d . 1 . C
C4A -.1093(4) .6845(3) .6182(2) .0475(7) Uani d . 1 . C
C5A .0161(4) .6378(3) .6745(2) .0499(7) Uani d . 1 . C
C6A .2157(4) .6317(3) .6462(2) .0543(7) Uani d . 1 . C
H6AA .3073(4) .5993(3) .6811(2) .080 Uiso d R 1 . H
C7A .2755(4) .6692(3) .5720(2) .0553(7) Uani d . 1 . C
H7AA .4107(4) .6648(3) .5550(2) .080 Uiso d R 1 . H
C8A .2266(4) .7590(3) .4427(2) .0495(7) Uani d . 1 . C
C9A .2345(4) .8897(3) .4332(2) .0591(8) Uani d . 1 . C
H9AA .1917(4) .9494(3) .4778(2) .080 Uiso d R 1 . H
C10A .3014(5) .9374(3) .3598(2) .0619(8) Uani d . 1 . C
H10B .3078(5) 1.0288(3) .3532(2) .080 Uiso d R 1 . H
C11A .3597(4) .8513(3) .2962(2) .0549(7) Uani d . 1 . C
C12A .3583(4) .7179(3) .3062(2) .0591(8) Uani d . 1 . C
H12B .4085(4) .6576(3) .2618(2) .080 Uiso d R 1 . H
C13A .2915(4) .6716(3) .3791(2) .0549(7) Uani d . 1 . C
H13B .2874(4) .5797(3) .3859(2) .080 Uiso d R 1 . H
C14A .3974(6) 1.0295(3) .2049(2) .0838(11) Uani d . 1 . C
H14D .4454(6) 1.0428(3) .1501(2) .080 Uiso d R 1 . H
H14E .2610(6) 1.0804(3) .2183(2) .080 Uiso d R 1 . H
H14F .4699(6) 1.0602(3) .2363(2) .080 Uiso d R 1 . H
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 C4 . 1.357(3) ?
O2 C5 . 1.264(3) ?
O3 C11 . 1.372(4) ?
O3 C14 . 1.420(4) ?
N1 C7 . 1.364(4) ?
N1 C3 . 1.388(4) ?
N1 C8 . 1.446(4) ?
C2B C3 . 1.471(12) ?
C2B C1B . 1.509(10) ?
C2C C1C . 1.508(12) ?
C2C C3 . 1.593(10) ?
C3 C4 . 1.366(4) ?
C4 C5 . 1.432(4) ?
C5 C6 . 1.416(4) ?
C6 C7 . 1.340(4) ?
C8 C9 . 1.376(4) ?
C8 C13 . 1.381(5) ?
C9 C10 . 1.382(4) ?
C10 C11 . 1.367(4) ?
C11 C12 . 1.379(4) ?
C12 C13 . 1.368(5) ?
O1A C4A . 1.359(3) ?
O2A C5A . 1.260(3) ?
O3A C11A . 1.364(3) ?
O3A C14A . 1.425(4) ?
N1A C7A . 1.364(3) ?
N1A C3A . 1.383(3) ?
N1A C8A . 1.451(3) ?
C1A C2A . 1.523(4) ?
C2A C3A . 1.508(4) ?
C3A C4A . 1.365(4) ?
C4A C5A . 1.431(4) ?
C5A C6A . 1.425(4) ?
C6A C7A . 1.346(4) ?
C8A C9A . 1.369(4) ?
C8A C13A . 1.381(4) ?
C9A C10A . 1.384(4) ?
C10A C11A . 1.377(4) ?
C11A C12A . 1.384(4) ?
C12A C13A . 1.372(4) ?