#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/02/4100244.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_4100244
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C11 H18 N4 O3 S'
_chemical_formula_sum            'C11 H18 N4 O3 S'
_chemical_formula_weight         286.35
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.499(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.5893(13)
_cell_length_b                   5.4676(11)
_cell_length_c                   18.392(3)
_cell_measurement_temperature    193(2)
_cell_volume                     658.4(2)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.444
_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_original_sg_symbol_Hall     'P 2yb '
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4100244
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3269(10) 1.0882(15) -0.0008(4) 0.0270(19) Uani 1 1 d . . .
H1 H 0.3959 1.2136 -0.0239 0.032 Uiso 1 1 calc R . .
N1 N 0.2497(7) 0.8800(13) -0.0360(3) 0.0196(13) Uani 1 1 d . . .
C2 C 0.1683(9) 0.7581(15) 0.0148(3) 0.0224(16) Uani 1 1 d . . .
H2 H 0.1041 0.6032 0.0070 0.027 Uiso 1 1 calc R . .
N2 N 0.1862(8) 0.8780(13) 0.0795(3) 0.0243(14) Uani 1 1 d . . .
H2A H 0.1389 0.8288 0.1200 0.029 Uiso 1 1 calc R . .
C3 C 0.2934(9) 1.0940(15) 0.0704(4) 0.0184(16) Uani 1 1 d . . .
C4 C 0.3324(9) 1.2735(15) 0.1290(3) 0.0227(17) Uani 1 1 d . . .
H4A H 0.2003 1.3134 0.1470 0.027 Uiso 1 1 calc R . .
H4B H 0.3827 1.4249 0.1075 0.027 Uiso 1 1 calc R . .
C5 C 0.4867(9) 1.2023(14) 0.1964(4) 0.0210(17) Uani 1 1 d . . .
H5 H 0.4910 1.3367 0.2334 0.025 Uiso 1 1 calc R . .
C6 C 0.4220(10) 0.9670(14) 0.2311(4) 0.0220(17) Uani 1 1 d . . .
N3 N 0.6981(7) 1.1667(12) 0.1741(3) 0.0212(14) Uani 1 1 d . . .
H3A H 0.7897 1.2532 0.2047 0.032 Uiso 1 1 calc R . .
H3B H 0.7010 1.2204 0.1274 0.032 Uiso 1 1 calc R . .
H3C H 0.7311 1.0051 0.1767 0.032 Uiso 1 1 calc R . .
O1 O 0.5123(6) 0.7712(11) 0.2205(2) 0.0279(12) Uani 1 1 d . . .
N4 N 0.2706(8) 0.9811(12) 0.2733(3) 0.0220(14) Uani 1 1 d D B .
H4 H 0.2197 1.1248 0.2829 0.026 Uiso 1 1 calc R . .
C7 C 0.1887(10) 0.7609(16) 0.3037(3) 0.0294(17) Uani 1 1 d DU . .
H7 H 0.3091 0.6506 0.3154 0.035 Uiso 1 1 calc R A 1
C8 C 0.0983(14) 0.794(2) 0.3759(5) 0.036(2) Uani 0.6987(10) 1 d PDU B 1
H8A H 0.1924 0.8918 0.4101 0.043 Uiso 0.6987(10) 1 calc PR B 1
H8B H 0.0804 0.6318 0.3986 0.043 Uiso 0.6987(10) 1 calc PR B 1
C9 C -0.1090(13) 0.923(2) 0.3617(5) 0.0363(17) Uani 0.6987(10) 1 d PDU B 1
H9A H -0.1894 0.8485 0.3186 0.044 Uiso 0.6987(10) 1 calc PR B 1
H9B H -0.0868 1.0977 0.3504 0.044 Uiso 0.6987(10) 1 calc PR B 1
S1 S -0.2530(5) 0.9021(8) 0.4406(2) 0.0434(9) Uani 0.6987(10) 1 d PDU B 1
C10 C -0.3204(17) 0.5770(16) 0.4353(6) 0.043(2) Uani 0.6987(10) 1 d PDU B 1
H10A H -0.3999 0.5350 0.4754 0.065 Uiso 0.6987(10) 1 calc PR B 1
H10B H -0.1954 0.4783 0.4391 0.065 Uiso 0.6987(10) 1 calc PR B 1
H10C H -0.4018 0.5436 0.3884 0.065 Uiso 0.6987(10) 1 calc PR B 1
C11 C 0.0445(10) 0.6212(15) 0.2469(4) 0.0234(18) Uani 1 1 d . B .
O2 O -0.0317(7) 0.7270(11) 0.1882(3) 0.0297(12) Uani 1 1 d . . .
O3 O 0.0053(6) 0.4051(11) 0.2634(2) 0.0266(12) Uani 1 1 d . . .
C12 C 0.057(4) 0.863(4) 0.3612(14) 0.037(3) Uani 0.270(5) 1 d PDU B 2
H12A H 0.1514 0.9266 0.4027 0.044 Uiso 0.270(5) 1 calc PR B 2
H12B H -0.0211 1.0036 0.3390 0.044 Uiso 0.270(5) 1 calc PR B 2
C13 C -0.093(4) 0.690(4) 0.3925(10) 0.0381(19) Uani 0.270(5) 1 d PDU B 2
H13A H -0.0255 0.5298 0.4026 0.046 Uiso 0.270(5) 1 calc PR B 2
H13B H -0.2108 0.6629 0.3548 0.046 Uiso 0.270(5) 1 calc PR B 2
S2 S -0.1898(14) 0.797(2) 0.4760(5) 0.0389(18) Uani 0.270(5) 1 d PDU B 2
C14 C -0.322(4) 1.075(4) 0.4424(15) 0.041(3) Uani 0.270(5) 1 d PDU B 2
H14A H -0.3810 1.1558 0.4827 0.061 Uiso 0.270(5) 1 calc PR B 2
H14B H -0.4308 1.0335 0.4036 0.061 Uiso 0.270(5) 1 calc PR B 2
H14C H -0.2244 1.1860 0.4228 0.061 Uiso 0.270(5) 1 calc PR B 2
C15 C 0.083(11) 0.832(11) 0.371(3) 0.038(3) Uani 0.031(5) 1 d PDU B 3
H15A H 0.1862 0.9193 0.4047 0.045 Uiso 0.031(5) 1 calc PR B 3
H15B H -0.0232 0.9538 0.3539 0.045 Uiso 0.031(5) 1 calc PR B 3
C16 C -0.019(11) 0.644(16) 0.417(8) 0.039(2) Uani 0.031(5) 1 d PDU B 3
H16A H 0.0716 0.6139 0.4629 0.046 Uiso 0.031(5) 1 calc PR B 3
H16B H -0.0340 0.4876 0.3897 0.046 Uiso 0.031(5) 1 calc PR B 3
S3 S -0.269(9) 0.743(12) 0.439(5) 0.040(2) Uani 0.031(5) 1 d PDU B 3
C17 C -0.25(2) 1.072(13) 0.424(16) 0.040(2) Uani 0.031(5) 1 d PDU B 3
H17A H -0.3608 1.1566 0.4435 0.060 Uiso 0.031(5) 1 calc PR B 3
H17B H -0.2528 1.1039 0.3714 0.060 Uiso 0.031(5) 1 calc PR B 3
H17C H -0.1176 1.1313 0.4489 0.060 Uiso 0.031(5) 1 calc PR B 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C3 1.353(8) . ?
C1 N1 1.378(9) . ?
C1 H1 0.9500 . ?
N1 C2 1.310(8) . ?
C2 N2 1.353(8) . ?
C2 H2 0.9500 . ?
N2 C3 1.396(8) . ?
N2 H2A 0.8800 . ?
C3 C4 1.458(9) . ?
C4 C5 1.561(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N3 1.509(7) . ?
C5 C6 1.518(8) . ?
C5 H5 1.0000 . ?
C6 O1 1.251(8) . ?
C6 N4 1.335(7) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N4 C7 1.456(8) . ?
N4 H4 0.8800 . ?
C7 C8 1.527(7) . ?
C7 C11 1.534(10) . ?
C7 C15 1.535(9) . ?
C7 C12 1.544(8) . ?
C7 H7 1.0000 . ?
C8 C9 1.536(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 S1 1.826(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
S1 C10 1.832(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O3 1.254(8) . ?
C11 O2 1.277(8) . ?
C12 C13 1.530(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 S2 1.824(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
S2 C14 1.827(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.534(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 S3 1.828(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
S3 C17 1.828(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
