#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2004989.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2004989
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume    'C52'
_journal_page_first     1572
_journal_page_last     1574
_publ_section_title
;
Clemizole
;
_chemical_formula_iupac     'C19 H20 Cl N3'
_chemical_formula_moiety     'C19 H20 Cl N3 '
_chemical_formula_sum     'C19 H20 Cl N3 '
_chemical_formula_structural     'C19 H20 Cl N3 '
_chemical_formula_analytical     'C19 H20 Cl N3 '
_chemical_formula_weight     325.84
_symmetry_cell_setting    'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'1/2-x,1/2+y,   -z'
'   -x,   -y,   -z'
'1/2+x,1/2-y,   +z'
_symmetry_space_group_name_H-M     'P 21/a'
_cell_length_a     11.105(2)
_cell_length_b     8.978(2)
_cell_length_c     17.2190(10)
_cell_angle_alpha     90
_cell_angle_beta     90.130(10)
_cell_angle_gamma     90
_cell_volume     1716.7(4)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.261
_cell_measurement_temperature     296
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cl(1)  .16670(10)
                 .3700(2)  .93420(10)
                                     .0790(10)
N(1)  .4470(3)  -.0469(4)  .6547(2)  .0330(10)
N(2)  .6277(3) -0.1480(5)  .6285(2)  .0390(10)
N(3)  .4665(4) -0.2927(5)  .7827(3)  .0430(10)
C(1)  .5211(5) -0.1678(5)  .6618(3)  .037(2)
C(2)  .6214(4)  -.0068(5)  .5949(3)  .032(2)
C(3)  .7028(4)  .0699(6)  .5480(3)  .038(2)
C(4)  .6687(5)  .2031(6)  .5169(3)  .045(2)
C(5)  .5558(5)  .2661(6)  .5326(3)  .046(2)
C(6)  .4748(4)  .1943(6)  .5802(3)  .041(2)
C(7)  .5077(4)  .0577(5)  .6100(3)  .031(2)
C(8)  .3185(4)  -.0359(6)  .6758(3)  .042(2)
C(9)  .2895(4)  .0720(6)  .7389(3)  .033(2)
C(10)  .2055(4)  .1815(6)  .7262(3)  .047(2)
C(11)  .1683(5)  .2733(6)  .7851(4)  .056(2)
C(12)  .2158(5)  .2559(6)  .8578(3)  .046(2)
C(13)  .3026(5)  .1497(7)  .8713(3)  .058(2)
C(14)  .3379(4)  .0575(6)  .8119(3)  .049(2)
C(15)  .4840(4) -0.3096(6)  .7001(3)  .047(2)
C(16)  .4190(5) -0.4288(7)  .8180(4)  .070(2)
C(17)  .4450(7) -0.4095(9)  .9035(4)  .110(3)
C(18)  .5472(6) -0.2965(8)  .9092(4)  .092(3)
C(19)  .5780(5) -0.2622(7)  .8253(3)  .059(2)
H(3)  .7803  .0301  .5377  .0458
H(4)  .7228  .2547  .4837  .0544
H(5)  .5347  .3599  .5101  .0561
H(6)  .3990  .2375  .5919  .0495
H(81)  .2748 -0.0068  .6309  .0503
H(82)  .2922 -0.1315  .6923  .0503
H(10)  .1724  .1933  .6756  .0559
H(11)  .1101  .3485  .7754  .0662
H(13)  .3375  .1392  .9214  .0693
H(14)  .3963 -0.0178  .8214  .0583
H(151)  .5451 -0.3822  .6917  .0559
H(152)  .4109 -0.3428  .6774  .0559
H(161)  .3351 -0.4374  .8091  .0836
H(162)  .4591 -0.5140  .7982  .0836
H(171)  .3760 -0.3728  .9297  .1327
H(172)  .4693 -0.5012  .9259  .1327
H(181)  .5217 -0.2088  .9354  .1103
H(182)  .6148 -0.3376  .9354  .1103
H(191)  .6413 -0.3246  .8075  .0712
H(192)  .6010 -0.1607  .8195  .0712