#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202589.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_2202589
loop_
_publ_author_name
'Li, Xiao-Fang'
'Feng, Ya-Qing'
'Gao, Bo'
'You, Xu-Dong'
_publ_section_title
;
1'-Methyl-4'-tolyl-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-5''-
(thiazolo[3,2-b][1,2,4]triazole)-2,6''(3H,5''H)-dione
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1796
_journal_page_last               o1797
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C22 H19 N5 O2 S'
_chemical_formula_moiety         'C22 H19 N5 O2 S'
_chemical_formula_sum            'C22 H19 N5 O2 S'
_chemical_formula_weight         417.48
_chemical_melting_point          .48E-305
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.218(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.153(6)
_cell_length_b                   6.2858(19)
_cell_length_c                   16.968(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2034.3(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.363
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2202589
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
S1 0.25837(5) 0.39822(15) 0.31535(6) 0.0433(3) Uani d . 1 . . S
O1 0.34057(13) -0.1422(4) 0.38400(16) 0.0480(7) Uani d . 1 . . O
O2 0.17105(14) 0.4916(4) 0.45820(18) 0.0508(8) Uani d . 1 . . O
N1 0.36878(15) 0.1629(5) 0.32126(18) 0.0389(8) Uani d . 1 . . N
N2 0.43507(17) 0.1312(6) 0.2977(2) 0.0522(9) Uani d . 1 . . N
N3 0.38667(19) 0.4456(6) 0.2499(2) 0.0546(10) Uani d . 1 . . N
N4 0.23113(14) 0.0515(4) 0.50634(17) 0.0316(7) Uani d . 1 . . N
N5 0.27943(16) 0.5807(5) 0.51822(18) 0.0416(8) Uani d . 1 . . N
H5 0.2709 0.7103 0.5305 0.050 Uiso calc R 1 . . H
C1 0.26123(17) 0.1603(5) 0.3803(2) 0.0311(8) Uani d . 1 . . C
C2 0.32639(18) 0.0324(6) 0.3633(2) 0.0343(9) Uani d . 1 . . C
C3 0.4420(2) 0.3024(8) 0.2562(3) 0.0589(12) Uani d . 1 . . C
H3 0.4826 0.3280 0.2316 0.071 Uiso calc R 1 . . H
C4 0.34224(19) 0.3502(6) 0.2926(2) 0.0394(9) Uani d . 1 . . C
C5 0.19504(17) 0.0122(6) 0.3706(2) 0.0368(9) Uani d . 1 . . C
H5A 0.2123 -0.1321 0.3624 0.044 Uiso calc R 1 . . H
C6 0.16745(18) 0.0141(6) 0.4527(2) 0.0386(9) Uani d . 1 . . C
H6A 0.1335 0.1272 0.4568 0.046 Uiso calc R 1 . . H
H6B 0.1459 -0.1208 0.4640 0.046 Uiso calc R 1 . . H
C7 0.26784(17) 0.2269(5) 0.4706(2) 0.0310(8) Uani d . 1 . . C
C8 0.2315(2) 0.4492(5) 0.4807(2) 0.0359(9) Uani d . 1 . . C
C9 0.34451(19) 0.4816(6) 0.5347(2) 0.0372(9) Uani d . 1 . . C
C10 0.4049(2) 0.5661(6) 0.5739(2) 0.0528(11) Uani d . 1 . . C
H10 0.4063 0.7053 0.5925 0.063 Uiso calc R 1 . . H
C11 0.4629(2) 0.4348(7) 0.5842(3) 0.0550(12) Uani d . 1 . . C
H11 0.5048 0.4893 0.6081 0.066 Uiso calc R 1 . . H
C12 0.4603(2) 0.2274(7) 0.5604(2) 0.0509(11) Uani d . 1 . . C
H12 0.5000 0.1422 0.5690 0.061 Uiso calc R 1 . . H
C13 0.39885(19) 0.1425(6) 0.5232(2) 0.0394(9) Uani d . 1 . . C
H13 0.3968 0.0004 0.5080 0.047 Uiso calc R 1 . . H
C14 0.34094(18) 0.2725(5) 0.5094(2) 0.0320(8) Uani d . 1 . . C
C15 0.14260(18) 0.0602(5) 0.3008(2) 0.0364(9) Uani d . 1 . . C
C16 0.1402(2) -0.0693(7) 0.2338(3) 0.0526(11) Uani d . 1 . . C
H16 0.1683 -0.1901 0.2344 0.063 Uiso calc R 1 . . H
C17 0.0969(2) -0.0214(8) 0.1666(3) 0.0593(12) Uani d . 1 . . C
H17 0.0964 -0.1104 0.1228 0.071 Uiso calc R 1 . . H
C18 0.0547(2) 0.1555(8) 0.1634(3) 0.0556(12) Uani d . 1 . . C
C19 0.0564(2) 0.2809(8) 0.2298(3) 0.0615(13) Uani d . 1 . . C
H19 0.0279 0.4008 0.2292 0.074 Uiso calc R 1 . . H
C20 0.09934(19) 0.2340(6) 0.2977(3) 0.0512(11) Uani d . 1 . . C
H20 0.0988 0.3218 0.3417 0.061 Uiso calc R 1 . . H
C21 0.0080(3) 0.2128(10) 0.0891(3) 0.0854(17) Uani d . 1 . . C
H21A -0.0366 0.1432 0.0902 0.128 Uiso calc R 1 . . H
H21B 0.0298 0.1672 0.0433 0.128 Uiso calc R 1 . . H
H21C 0.0011 0.3640 0.0870 0.128 Uiso calc R 1 . . H
C22 0.2183(2) 0.0854(6) 0.5891(2) 0.0502(11) Uani d . 1 . . C
H22A 0.2621 0.1069 0.6203 0.075 Uiso calc R 1 . . H
H22B 0.1951 -0.0371 0.6084 0.075 Uiso calc R 1 . . H
H22C 0.1891 0.2085 0.5931 0.075 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1 0.0486(6) 0.0324(5) 0.0487(6) 0.0035(5) 0.0032(5) 0.0094(5)
O1 0.0469(17) 0.0347(16) 0.0632(19) 0.0081(13) 0.0099(13) -0.0022(13)
O2 0.0420(17) 0.0333(15) 0.076(2) 0.0096(13) 0.0004(14) -0.0040(14)
N1 0.0360(19) 0.0418(19) 0.0401(19) 0.0000(15) 0.0107(14) -0.0013(15)
N2 0.043(2) 0.058(2) 0.058(2) -0.0022(18) 0.0191(17) -0.0108(19)
N3 0.068(2) 0.052(2) 0.046(2) -0.021(2) 0.0153(18) 0.0000(17)
N4 0.0344(17) 0.0262(15) 0.0348(18) -0.0002(13) 0.0069(13) 0.0020(13)
N5 0.055(2) 0.0204(15) 0.049(2) 0.0034(15) 0.0017(16) -0.0064(14)
C1 0.035(2) 0.0234(17) 0.035(2) -0.0003(16) 0.0018(15) 0.0039(15)
C2 0.042(2) 0.027(2) 0.034(2) 0.0111(17) 0.0021(16) -0.0033(16)
C3 0.050(3) 0.072(3) 0.058(3) -0.015(3) 0.023(2) -0.017(3)
C4 0.046(2) 0.034(2) 0.037(2) -0.0062(18) -0.0012(18) -0.0048(17)
C5 0.035(2) 0.0235(18) 0.052(3) -0.0007(16) 0.0027(18) -0.0045(17)
C6 0.032(2) 0.0283(19) 0.056(3) 0.0001(16) 0.0075(18) 0.0016(18)
C7 0.030(2) 0.0211(17) 0.042(2) 0.0033(15) 0.0042(16) 0.0007(15)
C8 0.041(2) 0.0247(19) 0.043(2) 0.0053(18) 0.0066(17) 0.0011(16)
C9 0.043(2) 0.0295(19) 0.039(2) -0.0019(18) 0.0015(17) 0.0047(17)
C10 0.068(3) 0.036(2) 0.051(3) -0.013(2) -0.013(2) -0.0014(19)
C11 0.052(3) 0.059(3) 0.050(3) -0.014(2) -0.016(2) 0.004(2)
C12 0.041(3) 0.065(3) 0.045(3) 0.008(2) -0.0055(19) 0.004(2)
C13 0.041(2) 0.035(2) 0.041(2) 0.0054(18) 0.0014(17) -0.0007(17)
C14 0.034(2) 0.031(2) 0.031(2) -0.0013(17) 0.0049(15) 0.0018(15)
C15 0.031(2) 0.0282(19) 0.049(2) -0.0016(16) -0.0035(17) -0.0010(17)
C16 0.048(2) 0.045(2) 0.064(3) 0.008(2) -0.001(2) -0.009(2)
C17 0.058(3) 0.072(3) 0.046(3) 0.006(3) -0.005(2) -0.013(2)
C18 0.039(2) 0.074(3) 0.054(3) -0.006(2) 0.000(2) 0.003(2)
C19 0.043(3) 0.060(3) 0.079(4) 0.014(2) -0.005(2) 0.002(3)
C20 0.041(2) 0.047(3) 0.063(3) 0.007(2) -0.006(2) -0.012(2)
C21 0.068(3) 0.117(5) 0.067(4) 0.009(3) -0.018(3) 0.006(3)
C22 0.058(3) 0.045(2) 0.051(3) 0.001(2) 0.017(2) 0.001(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C4 . 1.713(4) ?
S1 C1 . 1.856(3) ?
O1 C2 . 1.177(4) ?
O2 C8 . 1.215(4) ?
N1 C4 . 1.355(5) ?
N1 N2 . 1.380(4) ?
N1 C2 . 1.395(5) ?
N2 C3 . 1.299(6) ?
N3 C4 . 1.311(5) ?
N3 C3 . 1.387(5) ?
N4 C22 . 1.464(5) ?
N4 C7 . 1.468(4) ?
N4 C6 . 1.473(4) ?
N5 C8 . 1.351(4) ?
N5 C9 . 1.399(4) ?
N5 H5 . 0.8600 ?
C1 C2 . 1.534(5) ?
C1 C5 . 1.569(5) ?
C1 C7 . 1.582(5) ?
C3 H3 . 0.9300 ?
C5 C15 . 1.511(5) ?
C5 C6 . 1.534(5) ?
C5 H5A . 0.9800 ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 C14 . 1.519(5) ?
C7 C8 . 1.577(5) ?
C9 C14 . 1.383(5) ?
C9 C10 . 1.385(5) ?
C10 C11 . 1.382(6) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.365(6) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.391(5) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.380(5) ?
C13 H13 . 0.9300 ?
C15 C20 . 1.369(5) ?
C15 C16 . 1.397(5) ?
C16 C17 . 1.380(6) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.374(6) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.373(6) ?
C18 C21 . 1.521(6) ?
C19 C20 . 1.384(6) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?