#------------------------------------------------------------------------------
#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/02/2000282.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_2000282
loop_
_publ_author_name
'Stensland, B.'
'Batt, J.-P.'
'Lamouri, A.'
'Godfroid, J.-J.'
_publ_section_title
;
 Platelet activating factor antagonists. Structure of
 <i>N</i>,<i>N</i>'-bis(3,4,5-trimethoxybenzoyl)-2-piperazinylmethyl
 2,2-dimethylpropanoate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1453
_journal_page_last               1457
_journal_paper_doi               10.1107/S0108270190012446
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C30 H40 N2 O10'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                96.02(5)
_cell_angle_beta                 107.54(4)
_cell_angle_gamma                110.34(5)
_cell_formula_units_Z            2
_cell_length_a                   10.154(7)
_cell_length_b                   11.820(9)
_cell_length_c                   15.038(8)
_cell_volume                     1569(2)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.74
_exptl_crystal_density_diffrn    1.25
_exptl_crystal_F_000             628
_cod_data_source_file            ab0170.cif
_cod_data_source_block           ab0170a
_cod_depositor_comments
;
 Changing the space group from 'P 1' to '-P 1' after consulting the original
 publication.

 Antanas Vaitkus,
 2017-09-11
;
_cod_original_sg_symbol_H-M      P1
_cod_original_formula_sum        'C30 H40 O10 N2'
_cod_database_code               2000282
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N(1) .7778(4) .2903(3) .9356(3)
C(2) .8882(5) .2476(4) .9178(3)
C(3) 1.0369(5) .3060(5) 1.0031(3)
N(4) 1.0149(4) .2905(4) 1.0931(3)
C(5) .9085(5) .3390(5) 1.1106(3)
C(6) .7571(5) .2792(5) 1.0279(3)
C(11) .7149(5) .3503(4) .8740(4)
O(11) .7646(4) .3865(3) .8123(3)
C(12) .5755(5) .3637(4) .8784(3)
C(13) .5576(6) .4728(4) .8631(3)
C(14) .4219(6) .4795(5) .8556(3)
O(14) .3915(4) .5822(3) .8419(2)
C(15) .3027(6) .3791(5) .8585(3)
O(15) .1662(4) .3861(3) .8469(2)
C(16) .3223(6) .2716(5) .8748(3)
O(16) .1997(4) .1768(3) .8779(2)
C(17) .4586(6) .2629(4) .8849(3)
C(18) .5086(7) .6862(5) .8354(5)
C(19) .0791(6) .3754(5) .7497(4)
C(20) .2258(6) .0751(5) .9138(4)
C(21) .8284(6) .1069(4) .8926(3)
O(22) .7132(4) .0622(3) .7973(2)
C(23) .5683(7) .0071(5) .7894(4)
O(23) .5296(4) -.0085(3) .8567(3)
C(24) .4625(7) -.0325(6) .6850(4)
C(25) .3052(8) -.1021(10) .6788(6)
C(26) .4751(12) .0849(8) .6499(6)
C(27) .5098(9) -.1119(7) .6257(5)
C(41) 1.0863(6) .2313(5) 1.1499(4)
O(41) 1.1426(4) .1671(3) 1.1182(3)
C(42) 1.1032(5) .2516(4) 1.2534(3)
C(43) 1.0889(5) .1498(5) 1.2952(3)
C(44) 1.1167(6) .1682(5) 1.3917(4)
O(44) 1.1051(5) .0762(4) 1.4411(3)
C(45) 1.1629(6) .2864(5) 1.4482(4)
O(45) 1.1885(6) .3020(4) 1.5446(3)
C(46) 1.1791(6) .3863(5) 1.4050(4)
O(46) 1.2276(5) .4994(4) 1.4658(3)
C(47) 1.1475(5) .3686(5) 1.3077(3)
C(48) 1.0454(8) -.0479(5) 1.3850(4)
C(49) 1.3402(9) .3424(8) 1.6031(5)
C(50) 1.2479(15) .5991(11) 1.4311(9)
H(2) .9092(5) .2776(4) .8561(3)
H(3A) 1.0881(5) .4039(5) 1.0064(3)
H(3B) 1.1108(5) .2626(5) .9934(3)
H(5A) .8927(5) .3188(5) 1.1760(3)
H(5B) .9533(5) .4382(5) 1.1180(3)
H(6A) .6856(5) .3252(5) 1.0377(3)
H(6B) .7048(5) .1822(5) 1.0270(3)
H(13) .6480(6) .5501(4) .8574(3)
H(17) .4743(6) .1795(4) .8978(3)
H(18A) .4600(7) .7545(5) .8290(5)
H(18B) .5349(7) .6675(5) .7724(5)
H(18C) .6103(7) .7214(5) .8983(5)
H(19A) -.0294(6) .3683(5) .7506(4)
H(19B) .0650(6) .2941(5) .7014(4)
H(19C) .1293(6) .4572(5) .7257(4)
H(20A) .1228(6) .0177(5) .9216(4)
H(20B) .3159(6) .1114(5) .9831(4)
H(20C) .2539(6) .0202(5) .8663(4)
H(21A) .7806(6) .0700(4) .9437(3)
H(21B) .9187(6) .0783(4) .8934(3)
H(25A) .2620(8) -.0483(10) .7154(6)
H(25B) .3024(8) -.1818(10) .7086(6)
H(25C) .2364(8) -.1329(10) .6033(6)
H(26A) .3933(12) .0585(8) .5779(6)
H(26B) .5872(12) .1271(8) .6485(6)
H(26C) .4558(12) .1506(8) .6945(6)
H(27A) .6205(9) -.0530(7) .6289(5)
H(27B) .4335(9) -.1459(7) .5518(5)
H(27C) .5158(9) -.1893(7) .6564(5)
H(43) 1.0560(5) .0586(5) 1.2521(3)
H(47) 1.1568(5) .4460(5) 1.2741(3)
H(48A) 1.0385(8) -.1006(5) 1.4391(4)
H(48B) 1.1138(8) -.0691(5) 1.3486(4)
H(48C) .9336(8) -.0719(5) 1.3337(4)
H(49A) 1.3628(9) .3388(8) 1.6774(5)
H(49B) 1.3829(9) .4379(8) 1.5982(5)
H(49C) 1.3951(9) .2935(8) 1.5731(5)
H(50A) 1.3183(15) .6236(11) 1.3889(9)
H(50B) 1.2833(15) .6771(11) 1.4898(9)
H(50C) 1.1320(15) .5749(11) 1.3865(9)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 10031287