#------------------------------------------------------------------------------
#$Date: 2014-07-11 16:38:41 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120070 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/00/01/5000139.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_5000139
_chemical_formula_sum 'C22 H24 N2 O9'
_chemical_formula_moiety
;
C22 H24 N2 O9
;
_journal_volume 99
_journal_year 1977
_journal_page_first 1117
_journal_name_full 'J.Am.Chem.Soc.'
loop_
_publ_author_name
"R.Prewo"
"J.J.Stezowski"
_chemical_name_systematic
;
Oxytetracycline
;
_cell_volume   2058.118
_diffrn_ambient_temperature 123.15
_refine_ls_R_factor_gt 5.4
_refine_ls_wR_factor_gt 5.4
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a 8.836(1)
_cell_length_b 12.416(1)
_cell_length_c 18.760(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.21490 0.30960 0.36760
O1 O -0.12680 0.23620 0.38220
C2 C -0.18980 0.38940 0.31170
C3 C -0.03910 0.40560 0.27980
N1 N 0.07760 0.34500 0.29940
O2 O -0.02080 0.47970 0.23390
C4 C -0.30570 0.45650 0.28930
O3 O -0.28410 0.53100 0.24120
C5 C -0.46700 0.45080 0.31680
N2 N -0.58390 0.44660 0.26040
C6 C -0.54750 0.37250 0.20240
C7 C -0.62860 0.55160 0.23160
C8 C -0.49520 0.35700 0.36870
C9 C -0.63210 0.38080 0.41640
O4 O -0.70120 0.28150 0.43860
C10 C -0.60090 0.45520 0.48180
C11 C -0.69500 0.55990 0.47750
C12 C -0.86350 0.53040 0.48070
O5 O -0.65540 0.60770 0.41030
C13 C -0.65360 0.64010 0.53610
C14 C -0.75250 0.72210 0.55400
C15 C -0.71300 0.80000 0.60480
C16 C -0.57370 0.79750 0.63790
C17 C -0.47020 0.71790 0.61920
O6 O -0.33110 0.72180 0.65020
C18 C -0.50910 0.63720 0.56870
C19 C -0.39440 0.55900 0.54640
O7 O -0.26000 0.56610 0.56980
C20 C -0.43560 0.47730 0.49540
C21 C -0.32410 0.41420 0.46710
O8 O -0.17750 0.42250 0.48450
C22 C -0.35690 0.32620 0.41340
O9 O -0.39750 0.23000 0.44990
_cod_database_code 5000139
_journal_paper_doi 10.1021/ja00446a024