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#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2101098.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_2101098
loop_
_publ_author_name
'Prout, K.'
'Burns, K.'
'Roe, A. M.'
_publ_section_title
;
Structure of the \b-blocker/vasodilator agent prizidilol,
DL-6-{2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-3-pyridazinylhydrazine
hemisulfate monohydrate
;
_journal_issue 1
_journal_name_full 'Acta Crystallographica Section B'
_journal_page_first 68
_journal_page_last 71
_journal_volume 50
_journal_year 1994
_chemical_formula_moiety 'C17 H25 N5 O2 , 0.5H2 S1 O4 , H2 O'
_chemical_formula_sum 'C17 H28 N5 O5 S'
_[local]_cod_chemical_formula_sum_orig 'C17 H28 N5 O5 S1'
_chemical_formula_weight 399.47
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.722(2)
_cell_length_b 11.635(6)
_cell_length_c 34.105(3)
_cell_volume 4254.61
_diffrn_radiation_type Cu
_diffrn_radiation_wavelength 1.54184
_exptl_absorpt_coefficient_mu 1.1673
_exptl_crystal_density_diffrn 1.247
_exptl_crystal_F_000 1712
_[local]_cod_data_source_file ha0119.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) -.2352(4) .1481(4) .12800(10) .0568
C(2) -.2900(4) .2423(4) .1092(2) .0593
C(3) -.2438(5) .2813(4) .0745(2) .0599
C(4) -.1447(4) .2268(4) .05760(10) .0491
C(5) -.0864(3) .1324(3) .07500(10) .0376
C(6) -.1335(4) .0950(3) .11060(10) .0426
C(7) .0268(3) .0834(3) .05740(10) .0348
C(8) .0504(4) -.0359(3) .05350(10) .0389
C(9) .1577(4) -.0707(3) .03610(10) .0395
C(10) .2416(4) .0138(3) .02370(10) .0407
N(11) .2163(3) .1270(3) .02770(10) .0450
N(12) .1089(3) .1590(3) .04420(10) .0425
N(13) .3529(4) -.0067(3) .0066(2) .0556
N(14) .4019(4) -.1172(3) .00060(10) .0504
O(15) -.0697(3) .0057(2) .12852(8) .0491
C(16) -.0684(5) .0031(5) .17050(10) .0640
C(17) .0435(5) -.0646(4) .18370(10) .0543
O(18) .0233(5) -.1824(3) .17750(10) .0634
O(19) .024(2) -.083(2) .2193(6) .0880
C(20) .1579(4) -.0277(4) .16200(10) .0499
N(21) .2735(3) -.0740(3) .18002(9) .0433
C(22) .3896(5) -.0744(4) .15410(10) .0573
C(23) .3736(7) -.1678(5) .1237(2) .0784
C(24) .4055(7) .0430(5) .1346(2) .0793
C(25) .4971(7) -.1025(8) .1812(2) .0948
O(26) .2309(6) .2065(3) .28510(10) .0918
O(27) .4205(7) .2196(6) .2500 .1027
O(28) .3035(5) .0452(3) .2500 .0503
S(29) .2927(2) .17090(10) .2500 .0521
O(30) .939(2) .1720(10) .2500 .1261
O(31) .7530(10) .358(2) .2500 .1617
O(32) .6700(10) .0780(10) .2500 .1772
H(1) -.270(4) .126(4) .1560(10) .0785
H(2) -.372(4) .270(4) .1170(10) .0691
H(3) -.293(5) .341(4) .061(2) .1056
H(4) -.113(4) .248(4) .0320(10) .0546
H(5) -.018(3) -.086(3) .0630(10) .0468
H(6) .184(5) -.148(4) .029(2) .0969
H(7) .425(5) .049(5) .005(2) .1210
H(8) .394(6) -.148(5) .0260(10) .1001
H(9) .350(6) -.148(6) -.024(2) .1416
H(10) -.145(4) -.026(4) .1800(10) .0816
H(11) -.060(5) .081(4) .181(2) .0960
H(12) .166(7) .056(4) .158(2) .1427
H(13) .154(4) -.052(4) .1340(10) .0622
H(14) .283(4) -.035(4) .2050(10) .0634
H(15) .437(5) -.152(6) .101(2) .1247
H(16) .316(5) -.231(5) .132(2) .1234
H(17) .298(4) -.151(5) .105(2) .0976
H(18) .484(4) .045(4) .1160(10) .0820
H(19) .408(6) .096(5) .157(2) .1237
H(20) .333(4) .047(5) .1150(10) .0896
H(21) .568(4) -.105(5) .1630(10) .0911
H(22) .493(8) -.039(6) .203(2) .1907
H(23) .479(7) -.158(6) .205(2) .1652
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(2) 1.399(6)
C(1) C(6) 1.386(6)
C(2) C(3) 1.359(7)
C(3) C(4) 1.365(6)
C(4) C(5) 1.396(5)
C(5) C(6) 1.386(5)
C(5) C(7) 1.470(5)
C(6) O(15) 1.386(5)
C(7) C(8) 1.417(5)
C(7) N(12) 1.323(5)
C(8) C(9) 1.355(6)
C(9) C(10) 1.398(5)
C(10) N(11) 1.351(4)
C(10) N(13) 1.349(5)
N(11) N(12) 1.334(4)
N(13) N(14) 1.405(5)
O(15) C(16) 1.431(6)
C(16) C(17) 1.505(7)
C(17) O(18) 1.404(6)
C(17) O(19) 1.25(2)
C(17) C(20) 1.495(6)
C(20) N(21) 1.484(6)
N(21) C(22) 1.526(6)
C(22) C(23) 1.512(7)
C(22) C(24) 1.529(7)
C(22) C(25) 1.513(8)
O(26) S(29) 1.430(4)
O(27) S(29) 1.483(7)
O(28) S(29) 1.468(4)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(6) C(1) C(2) 118.9(4)
C(3) C(2) C(1) 120.4(4)
C(4) C(3) C(2) 119.8(4)
C(5) C(4) C(3) 122.3(4)
C(6) C(5) C(4) 117.1(4)
C(7) C(5) C(6) 122.5(3)
C(5) C(6) C(1) 121.4(4)
O(15) C(6) C(1) 122.3(4)
O(15) C(6) C(5) 116.2(3)
C(8) C(7) C(5) 124.5(3)
N(12) C(7) C(5) 115.4(3)
N(12) C(7) C(8) 120.1(3)
C(9) C(8) C(7) 119.0(3)
C(10) C(9) C(8) 117.9(3)
N(11) C(10) C(9) 121.7(4)
N(13) C(10) C(9) 125.1(3)
N(13) C(10) N(11) 113.2(3)
N(12) N(11) C(10) 119.2(3)
N(11) N(12) C(7) 122.1(3)
N(14) N(13) C(10) 123.8(3)
C(16) O(15) C(6) 117.5(3)
C(17) C(16) O(15) 108.6(4)
O(18) C(17) C(16) 110.0(5)
O(19) C(17) C(16) 104.3(10)
O(19) C(17) O(18) 87.5(12)
C(20) C(17) C(16) 110.8(4)
C(20) C(17) O(18) 109.4(4)
C(20) C(17) O(19) 131.7(13)
N(21) C(20) C(17) 112.1(3)
C(22) N(21) C(20) 116.3(3)
C(23) C(22) N(21) 107.9(4)
C(24) C(22) N(21) 109.8(4)
C(24) C(22) C(23) 110.9(5)
C(25) C(22) N(21) 105.6(4)
C(25) C(22) C(23) 110.5(5)
C(25) C(22) C(24) 111.9(5)
O(26) S(29) O(26) 113.8(5)
O(27) S(29) O(26) 108.5(3)
O(28) S(29) O(26) 108.9(2)
O(28) S(29) O(27) 107.9(4)
_cod_database_code 2101098