#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2005939.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_2005939
_journal_name_full  'Acta Crystallographica'
_journal_year       1997
_journal_volume 	C53
_journal_page_first 	238
_journal_page_last 	239
_publ_section_title 	
;
9,10-Dihydro-9-oxo-10-acridineacetic Acid
;
_chemical_formula_sum 	'C15 H11 N O3'
_chemical_formula_weight 	253.25
_symmetry_cell_setting 	Orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z+1/2'
 'x+1/2, -y+1/2, z'
 '-x+1/2, y+1/2, z+1/2'
_symmetry_space_group_name_H-M 	'P n a 21'
_cell_length_a 	9.7700(10)
_cell_length_b 	16.018(4)
_cell_length_c 	7.575(2)
_cell_angle_alpha   90.
_cell_angle_beta    90.
_cell_angle_gamma   90.
_cell_volume 	1185.5(4)
_cell_formula_units_Z 	4
_exptl_crystal_density_diffrn 	1.419
_cell_measurement_temperature 	298(2)
_refine_ls_R_factor_obs 	0.039
_refine_ls_wR_factor_obs 	0.103
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 O1 1 0.4660(2) 0.37890(8) 0.1723(3) 0.0505(4)
 O2 1 0.26924(14) 0.30890(10) 0.1891(3) 0.0528(4)
 C1 1 0.3862(2) 0.31403(10) 0.1436(3) 0.0337(3)
 C2 1 0.4638(2) 0.24591(11) 0.0474(3) 0.0364(4)
 C3 1 0.4398(2) 0.11617(13) 0.3040(3) 0.0487(5)
 C4 1 0.4269(3) 0.0536(2) 0.4282(4) 0.0605(6)
 C5 1 0.3433(3) -0.0148(2) 0.3996(4) 0.0633(7)
 C6 1 0.2713(2) -0.02025(13) 0.2450(4) 0.0521(6)
 C7 1 0.1249(2) 0.1050(2) -0.3195(4) 0.0528(6)
 C8 1 0.1245(3) 0.1709(2) -0.4320(4) 0.0669(7)
 C9 1 0.2097(3) 0.2393(2) -0.3979(4) 0.0618(7)
 C10 1 0.2910(3) 0.24076(14) -0.2507(3) 0.0482(5)
 C11 1 0.2939(2) 0.17282(11) -0.1327(3) 0.0341(4)
 C12 1 0.2080(2) 0.10380(12) -0.1681(3) 0.0381(4)
 C13 1 0.2038(2) 0.03377(11) -0.0475(3) 0.0401(4)
 C14 1 0.2805(2) 0.04187(10) 0.1147(3) 0.0380(4)
 C15 1 0.3663(2) 0.11166(10) 0.1433(3) 0.0343(4)
 N1 1 0.37712(15) 0.17331(8) 0.0158(2) 0.0343(3)
 O3 1 0.1351(2) -0.03039(10) -0.0774(3) 0.0619(5)
 H1 1 0.4176(33) 0.4183(19) 0.2401(58) 0.074(10)
 H2a 1 0.5417(22) 0.2279(13) 0.1171(35) 0.034(5)
 H2b 1 0.4982(29) 0.2694(15) -0.0536(43) 0.043(6)
 H3 1 0.4984(33) 0.1591(16) 0.3214(47) 0.055(7)
 H4 1 0.4783(31) 0.0643(18) 0.5378(59) 0.068(9)
 H5 1 0.3342(33) -0.0540(19) 0.4814(69) 0.077(10)
 H6 1 0.2206(27) -0.0670(18) 0.2136(51) 0.062(8)
 H7 1 0.0579(33) 0.0547(20) -0.3284(82) 0.098(12)
 H8 1 0.0540(37) 0.1705(21) -0.5157(80) 0.093(12)
 H9 1 0.2100(32) 0.2895(21) -0.4691(67) 0.073(9)
 H10 1 0.3418(29) 0.2883(17) -0.2360(47) 0.055(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
 C1 O1 . 1.317(2)
 C1 O2 . 1.196(2)
 C1 C2 . 1.515(3)
 C2 N1 . 1.458(2)
 N1 C11 . 1.389(2)
 N1 C15 . 1.385(2)
 C15 C3 . 1.415(3)
 C15 C14 . 1.414(2)
 C3 C4 . 1.380(4)
 C4 C5 . 1.384(4)
 C5 C6 . 1.369(5)
 C6 C14 . 1.405(3)
 C14 C13 . 1.445(3)
 C13 O3 . 1.248(2)
 C13 C12 . 1.447(3)
 C12 C7 . 1.405(3)
 C12 C11 . 1.414(2)
 C7 C8 . 1.356(4)
 C8 C9 . 1.400(4)
 C9 C10 . 1.369(3)
 C10 C11 . 1.408(3)
 O1 H1 . 0.94(4)
 C2 H2a . 0.97(2)
 C2 H2b . 0.92(3)
 C3 H3 . 0.91(3)
 C4 H4 . 0.99(4)
 C5 H5 . 0.89(4)
 C6 H6 . 0.93(3)
 C7 H7 . 1.04(3)
 C8 H8 . 0.94(5)
 C9 H9 . 0.97(4)
 C10 H10 . 0.92(3)
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
 O1 0.0479(8) -0.0090(5) 0.0070(8) 0.0382(6) -0.0152(8) 0.0653(10)
 O2 0.0356(7) -0.0015(6) 0.0057(8) 0.0566(8) -0.0148(9) 0.0662(11)
 C1 0.0353(8) -0.0011(6) -0.0042(7) 0.0327(7) 0.0004(7) 0.0331(8)
 C2 0.0302(7) -0.0053(6) -0.0001(8) 0.0337(7) -0.0041(8) 0.0452(10)
 C3 0.0448(10) 0.0005(9) -0.0137(10) 0.0524(11) 0.0033(10) 0.0489(12)
 C4 0.0551(12) 0.0126(12) -0.0105(12) 0.073(2) 0.0145(13) 0.0531(14)
 C5 0.0639(14) 0.0114(11) 0.0052(14) 0.0590(13) 0.0286(13) 0.067(2)
 C6 0.0523(11) 0.0015(8) 0.0090(12) 0.0379(8) 0.0113(10) 0.0661(15)
 C7 0.0502(11) -0.0003(9) -0.0111(11) 0.0597(12) -0.0206(11) 0.0484(13)
 C8 0.077(2) 0.0104(14) -0.0218(13) 0.080(2) -0.0111(13) 0.0437(12)
 C9 0.076(2) 0.0076(13) -0.0063(12) 0.0675(15) 0.0117(11) 0.0421(12)
 C10 0.0569(11) -0.0026(9) -0.0010(10) 0.0440(9) 0.0037(9) 0.0436(10)
 C11 0.0349(8) 0.0010(6) 0.0005(7) 0.0342(7) -0.0057(7) 0.0334(8)
 C12 0.0334(8) 0.0000(7) 0.0016(8) 0.0404(8) -0.0133(8) 0.0403(10)
 C13 0.0389(8) -0.0038(7) 0.0071(8) 0.0351(8) -0.0133(8) 0.0464(11)
 C14 0.0364(8) 0.0020(6) 0.0055(8) 0.0294(7) -0.0015(7) 0.0481(11)
 C15 0.0325(8) 0.0034(6) 0.0000(7) 0.0317(7) -0.0019(7) 0.0389(10)
 N1 0.0344(7) -0.0036(5) -0.0030(7) 0.0297(6) -0.0022(6) 0.0389(8)
 O3 0.0748(11) -0.0255(7) 0.0074(10) 0.0460(7) -0.0178(9) 0.0648(12)