#------------------------------------------------------------------------------
#$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $
#$Revision: 32112 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/06/2000683.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000683
loop_
_publ_author_name
'Shin, W.'
'Cho, S. W.'
_publ_section_title
;
 Structure of cefadroxil monohydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1454
_journal_page_last               1456
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C16 H17 N3 O5 S1,H2 O1'
_chemical_formula_sum            'C16 H19 N3 O6 S'
_chemical_formula_weight         381.41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.038(5)
_cell_length_b                   11.211(6)
_cell_length_c                   14.436(8)
_cell_volume                     1786.4(16)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    1.913
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_F_000             800
_[local]_cod_data_source_file    hh0558.cif
_[local]_cod_data_source_block   hh0558a
_[local]_cod_chemical_formula_sum_orig 'C16 H19 N3 O6 S1'
_cod_original_cell_volume        1787(2)
_cod_database_code               2000683
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S(1) .25570(10) .18680(10) .26360(10) .042
C(2) .2041(5) .0755(5) .3460(4) .040
C(3) .1007(4) .1089(4) .4088(3) .030
C(4) .0183(4) .1913(4) .3881(3) .026
N(5) .0291(3) .2565(3) .3048(2) .027
C(6) .1072(4) .2308(4) .2259(3) .033
C(7) .0951(4) .3656(5) .1997(3) .034
C(8) .0262(4) .3782(4) .2916(3) .036
O(9) -.0119(4) .4572(3) .3388(3) .062
C(10) .0941(5) .0292(6) .4937(4) .046
C(11) -.0950(4) .2193(4) .4423(3) .027
O(12) -.1918(2) .2191(3) .3964(2) .035
O(13) -.0868(3) .2384(4) .5271(2) .043
N(14) .2036(3) .4365(4) .1970(3) .031
C(15) .2623(4) .4605(4) .1192(3) .026
O(16) .2276(3) .4290(3) .0424(2) .040
C(17) .3805(4) .5296(4) .1318(3) .028
N(18) .3960(4) .6056(4) .0485(3) .031
C(19) .4852(4) .4455(4) .1484(3) .027
C(20) .5310(5) .3709(5) .0808(3) .042
C(21) .6250(5) .2929(5) .0993(4) .047
C(22) .6738(4) .2891(4) .1887(3) .037
C(23) .6278(4) .3618(5) .2568(3) .037
C(24) .5346(4) .4396(4) .2361(3) .035
O(25) .7698(3) .2139(3) .2039(3) .053
O .2169(5) .5539(4) -.1235(3) .062
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S(1) C(2) 1.815(6)
C(2) C(3) 1.505(7)
C(3) C(10) 1.519(8)
C(4) C(11) 1.508(6)
N(5) C(8) 1.377(6)
C(7) C(8) 1.535(6)
C(8) O(9) 1.194(6)
C(11) O(13) 1.245(5)
C(15) O(16) 1.225(5)
C(17) N(18) 1.485(6)
C(19) C(20) 1.381(7)
C(20) C(21) 1.384(8)
C(22) C(23) 1.375(7)
C(22) O(25) 1.372(6)
S(1) C(6) 1.796(5)
C(3) C(4) 1.330(6)
C(4) N(5) 1.413(5)
N(5) C(6) 1.458(5)
C(6) C(7) 1.564(7)
C(7) N(14) 1.439(6)
C(11) O(12) 1.257(5)
N(14) C(15) 1.323(6)
C(15) C(17) 1.528(6)
C(17) C(19) 1.510(6)
C(19) C(24) 1.381(6)
C(21) C(24) 1.381(6)
C(21) C(22) 1.398(7)
C(23) C(24) 1.381(7)