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#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/10/2001071.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_2001071
loop_
_publ_author_name
'Rubin, J. R.'
'Swaminathan, P.'
'Sundaralingam, M.'
_publ_section_title
;
 Structure of the anti-malarial drug primaquine diphosphate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              379
_journal_page_last               382
_journal_paper_doi               10.1107/S0108270191008831
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C15 H23 N3 O1,2(H2 P1 O4)'
_chemical_formula_sum            'C15 H27 N3 O9 P2'
_chemical_formula_weight         455.35
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.57(2)
_cell_angle_beta                 100.21(3)
_cell_angle_gamma                77.01(2)
_cell_formula_units_Z            2
_cell_length_a                   7.389(6)
_cell_length_b                   8.862(4)
_cell_length_c                   16.055(10)
_cell_volume                     1003.5(11)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    2.448
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      1.495
_exptl_crystal_F_000             480
_cod_data_source_file            cr0331.cif
_cod_data_source_block           cr0331a
_cod_depositor_comments
;
 Correcting a typo in an atom site label by changing it from 'N2(19)'
 to 'H2(N19)'.

 Antanas Vaitkus,
 2017-03-23
;
_cod_original_cell_volume        1003.6(5)
_cod_database_code               2001071
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) .2469(3) .5713(3) .4248(2)
C(2) .2876(5) .7068(4) .4589(2)
C(3) .3169(5) .7421(4) .5460(2)
C(4) .3052(4) .6346(4) .5979(2)
C(5) .2400(4) .3809(4) .6147(2)
C(6) .1944(4) .2448(3) .5765(2)
C(7) .1692(4) .2118(3) .4875(2)
C(8) .1867(4) .3152(3) .4332(2)
C(9) .2300(4) .4601(3) .4733(2)
C(10) .2575(4) .4910(3) .5624(2)
O(11) .1663(4) .1301(3) .61810(10)
C(12) .1863(5) .1545(4) .7088(2)
N(13) .1614(4) .2839(3) .3476(2)
C(14) .1511(4) .1280(3) .3052(2)
C(15) .3375(6) .0162(4) .3242(2)
C(16) .0999(5) .1362(4) .2106(2)
C(17) -.0834(5) .2402(4) .1775(2)
C(18) -.0875(6) .2476(5) .0837(2)
N(19) -.2516(5) .3542(4) .0435(2)
P(1) .27870(10) .54260(10) .18580(10)
O1(P1) .4097(4) .3785(3) .1698(2)
O2(P1) .4183(4) .6542(3) .2138(2)
O3(P1) .1851(4) .5417(3) .26110(10)
O4(P1) .1490(3) .5832(3) .10620(10)
P(2) -.65510(10) .19790(10) -.06560(10)
O1(P2) -.8639(4) .1811(3) -.0870(2)
O2(P2) -.5466(4) .0472(3) -.11210(10)
O3(P2) -.6288(3) .3362(3) -.1026(2)
O4(P2) -.5860(4) .1971(3) .02850(10)
H(N1) .230 .555 .366
H(C2) .280 .776 .415
H(C3) .340 .845 .567
H(C4) .324 .654 .658
H(C5) .261 .407 .673
H(C7) .141 .124 .464
H1(C12) .184 .081 .734
H2(C12) .110 .241 .724
H3(C12) .290 .191 .734
H(N13) .166 .359 .315
H(C14) .055 .104 .330
H1(C15) .338 -.074 .301
H2(C15) .375 .014 .386
H3(C15) .408 .054 .296
H1(C16) .096 .053 .180
H2(C16) .182 .163 .189
H1(C17) -.184 .204 .187
H2(C17) -.089 .325 .211
H1(C18) -.084 .144 .053
H2(C18) .027 .299 .086
H1(N19) -.259 .433 .076
H2(N19) -.230 .371 -.012
H3(N19) -.345 .294 .045
H(O1P1) .384 .333 .117
H(O2P1) .449 .677 .176
H(O1P2) -.944 .261 -.096
H(O2P2) -.502 -.030 -.078
