#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/11/4021193.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_4021193
loop_
_publ_author_name
'Meena V. Patel'
'Randy Bell'
'Sandra Majest'
'Rodger Henry'
'Teodozyj Kolasa'
_publ_section_title
;
 Synthesis of 4,5-Diaryl-1H-pyrazole-3-ol Derivatives
 as Potential COX-2 Inhibitors
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7058
_journal_page_last               7065
_journal_paper_doi               10.1021/jo049264k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C24 H21 F N2 O4 S2 '
_chemical_formula_sum            'C24 H21 F N2 O4 S2'
_chemical_formula_weight         484.56
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                86.311(2)
_cell_angle_beta                 82.031(1)
_cell_angle_gamma                65.274(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3719(2)
_cell_length_b                   10.8785(4)
_cell_length_c                   12.7849(5)
_cell_measurement_temperature    293.2
_cell_volume                     1172.48(7)
_diffrn_ambient_temperature      293.2
_exptl_crystal_density_diffrn    1.372
_refine_ls_R_factor_obs          0.1263
_refine_ls_wR_factor_obs         0.1305
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 54 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C24 H21 F N2 O4 S2 '
_cod_database_code               4021193
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x,  -y,  -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
S(1) 0.1628(4) 0.6783(4) 0.4416(2) 0.092(1) Uani ? ?
S(2) 0.3743(10) -0.112(1) -0.3589(5) 0.098(3) Uani ? ?
F(1) -0.108(1) 0.9987(9) -0.1881(7) 0.177(4) Uani ? ?
O(1) 0.283(1) 0.3526(8) -0.2439(5) 0.120(3) Uani ? ?
O(2) 0.201(2) 0.166(2) -0.265(1) 0.085(5) Uani ? ?
O(3) 0.045(1) 0.644(2) 0.5082(7) 0.179(5) Uani ? ?
O(4) 0.314(1) 0.623(2) 0.4882(10) 0.210(6) Uani ? ?
N(1) 0.378(1) 0.2346(9) -0.0904(7) 0.110(3) Uani ? ?
N(2) 0.3659(10) 0.2719(8) 0.0130(5) 0.075(3) Uani ? ?
C(1) 0.302(1) 0.350(1) -0.1371(8) 0.075(3) Uani ? ?
C(2) 0.244(1) 0.4638(9) -0.0756(6) 0.062(3) Uani ? ?
C(3) 0.2893(10) 0.4047(9) 0.0243(6) 0.057(3) Uani ? ?
C(4) 0.258(1) 0.4746(9) 0.1247(6) 0.060(3) Uani ? ?
C(5) 0.150(1) 0.462(1) 0.2059(7) 0.071(3) Uani ? ?
C(6) 0.117(1) 0.524(1) 0.3021(6) 0.067(3) Uani ? ?
C(7) 0.196(1) 0.602(1) 0.3156(6) 0.066(3) Uani ? ?
C(8) 0.307(1) 0.611(1) 0.2428(9) 0.112(5) Uani ? ?
C(9) 0.338(1) 0.550(1) 0.1426(8) 0.098(4) Uani ? ?
C(10) 0.1523(10) 0.6045(9) -0.1017(6) 0.063(3) Uani ? ?
C(11) 0.040(1) 0.694(1) -0.0310(8) 0.086(4) Uani ? ?
C(12) -0.048(2) 0.828(1) -0.0565(10) 0.118(5) Uani ? ?
C(13) -0.016(2) 0.868(1) -0.159(1) 0.127(6) Uani ? ?
C(14) 0.084(2) 0.783(2) -0.233(1) 0.112(5) Uani ? ?
C(15) 0.170(1) 0.652(1) -0.2052(7) 0.085(4) Uani ? ?
C(16) 0.461(2) 0.172(1) 0.0857(7) 0.090(4) Uani ? ?
C(17) 0.622(2) 0.146(1) 0.0708(9) 0.118(5) Uani ? ?
C(18) 0.415(3) 0.221(4) -0.303(1) 0.071(9) Uani ? ?
C(20) 0.324(4) 0.133(3) -0.292(2) 0.067(8) Uani ? ?
C(22) 0.470(2) 0.003(1) -0.3442(8) 0.092(5) Uani ? ?
C(23) 0.655(2) -0.212(1) -0.4134(9) 0.101(4) Uani ? ?
C(24) 0.523(3) -0.213(2) -0.400(1) 0.126(7) Uani ? ?
C(26) 0.595(3) -0.049(2) -0.376(2) 0.056(7) Uani ? ?
C(27) 0.101(4) 0.829(2) 0.4202(10) 0.26(1) Uani ? ?
H(1) 0.0989 0.4066 0.1946 0.0791 Uani ? ?
H(2) 0.0411 0.5152 0.3565 0.0775 Uani ? ?
H(3) 0.3663 0.6579 0.2588 0.1253 Uani ? ?
H(4) 0.4122 0.5617 0.0902 0.1158 Uani ? ?
H(5) 0.0205 0.6635 0.0391 0.1021 Uani ? ?
H(6) -0.1257 0.8879 -0.0075 0.1443 Uani ? ?
H(7) 0.0983 0.8115 -0.3032 0.1291 Uani ? ?
H(8) 0.2450 0.5902 -0.2572 0.0968 Uani ? ?
H(9) 0.4190 0.2036 0.1553 0.1058 Uani ? ?
H(10) 0.4519 0.0897 0.0763 0.1058 Uani ? ?
H(11) 0.6744 0.0773 0.1206 0.1401 Uani ? ?
H(12) 0.6659 0.1143 0.0017 0.1401 Uani ? ?
H(13) 0.6338 0.2254 0.0832 0.1401 Uani ? ?
H(14) 0.1741 0.8500 0.3758 0.2893 Uani ? ?
H(15) 0.0043 0.8561 0.3865 0.2893 Uani ? ?
H(16) 0.0717 0.8760 0.4851 0.2893 Uani ? ?
H(17) 0.4359 0.2596 -0.3754 0.0750 Uani ? ?
H(18) 0.5077 0.2015 -0.2714 0.0750 Uani ? ?
H(19) 0.7553 -0.2837 -0.4361 0.1105 Uani ? ?
H(20) 0.5214 -0.2909 -0.4259 0.1298 Uani ? ?
H(21) 0.6700 -0.0053 -0.3792 0.0609 Uani ? ?
