#------------------------------------------------------------------------------
#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/06/2000682.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_2000682
loop_
_publ_author_name
'Shin, W.'
'Kim, Joonyeong'
_publ_section_title
;Structure of diphenylmethyl
 7\b-amino-7\a-methoxy-3-[(1-methyl-1<i>H</i>-tetrazol-5-ylthio)methyl]-3-cephem-4-carboxylate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1451
_journal_page_last               1453
_journal_paper_doi               10.1107/S0108270192000489
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C24 H24 N6 O4 S2'
_chemical_formula_weight         524.61
_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                   9.8290(10)
_cell_length_b                   13.290(2)
_cell_length_c                   18.864(3)
_cell_volume                     2464.2(6)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    2.28
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_F_000             1096
_cod_data_source_file            hh0557.cif
_cod_data_source_block           hh0557a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-09
;
_cod_original_cell_volume        2464.2
_cod_database_code               2000682
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
S(1) .2349(2) .43730(10) .15430(10) .064 0
C(2) .2043(7) .3067(5) .1375(3) .056 2
C(3) .1441(6) .2846(5) .0656(3) .048 0
C(4) .1723(6) .3391(4) .0081(3) .047 0
N(5) .2610(5) .4224(3) .0114(2) .047 0
C(6) .3356(7) .4538(5) .0756(3) .054 1
C(7) .3415(7) .5613(5) .0432(3) .056 0
C(8) .2569(7) .5156(5) -.0181(3) .061 0
O(9) .2062(6) .5452(4) -.0730(3) .085 0
C(10) .1171(6) .3105(5) -.0638(3) .047 0
O(11) .0037(4) .2812(4) -.0747(2) .068 0
O(12) .2130(4) .3172(3) -.1142(2) .045 0
C(13) .0536(8) .1940(6) .0647(4) .067 2
S(14) .1354(2) .08150(10) .09840(10) .076 0
C(15) .2378(8) .0528(5) .0260(3) .062 0
N(16) .2354(7) .0932(4) -.0384(3) .070 0
N(17) .3327(8) .0429(5) -.0744(3) .079 0
N(18) .3917(8) -.0248(5) -.0351(3) .083 0
N(19) .3324(7) -.0186(5) .0288(3) .067 0
C(20) .3735(11) -.0831(7) .0873(5) .097 3
N(21) .2713(8) .6420(4) .0778(4) .088 2
O(22) .4786(5) .5849(3) .0302(2) .074 0
C(23) .4996(11) .6680(6) -.0120(5) .110 3
C(24) .1834(5) .2586(4) -.1791(2) .045 1
C(25) .3146(6) .2580(4) -.2209(2) .046 0
C(26) .3792(6) .3457(5) -.2410(3) .056 1
C(27) .4893(8) .3446(7) -.2852(4) .075 1
C(28) .5357(7) .2539(8) -.3101(4) .082 1
C(29) .4771(8) .1650(7) -.2912(4) .082 1
C(30) .3640(7) .1652(5) -.2450(3) .067 1
C(31) .0696(6) .3014(4) -.2229(3) .044 0
C(32) .0417(8) .4022(5) -.2280(4) .068 1
C(33) -.0575(8) .4360(5) -.2742(5) .083 1
C(34) -.1269(8) .3690(7) -.3153(4) .078 1
C(35) -.1004(7) .2682(6) -.3118(3) .071 1
C(36) -.0037(7) .2351(5) -.2645(3) .057 1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S(1) C(2) 1.790(7)
C(2) C(3) 1.509(8)
C(3) C(13) 1.497(10)
C(4) C(10) 1.509(8)
N(5) C(8) 1.360(8)
C(7) C(8) 1.549(9)
C(7) O(22) 1.405(8)
C(10) O(11) 1.199(7)
O(12) C(24) 1.479(6)
S(14) C(15) 1.739(7)
C(15) N(19) 1.329(10)
N(17) N(18) 1.303(9)
N(19) C(20) 1.455(11)
C(24) C(25) 1.512(7)
S(1) C(6) 1.797(6)
C(3) C(4) 1.334(8)
C(4) N(5) 1.410(7)
N(5) C(6) 1.476(7)
C(6) C(7) 1.555(9)
C(7) N(21) 1.433(9)
C(8) O(9) 1.214(8)
C(10) O(12) 1.342(7)
C(13) S(14) 1.813(8)
C(15) N(16) 1.329(8)
N(16) N(17) 1.350(9)
N(18) N(19) 1.342(9)
O(22) C(23) 1.376(9)
C(24) C(31) 1.503(7)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 12882026