#------------------------------------------------------------------------------
#$Date: 2016-08-17 04:35:32 +0300 (Wed, 17 Aug 2016) $
#$Revision: 185846 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/39/1543904.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_1543904
loop_
_publ_author_name
'Pallavi, G. B.'
'Gowda, Ramakrishna'
'Gowda, K. V. Arjuna'
'Basanagouda, Mahantesha'
'Latha, A. L.'
_publ_section_title
;
 2-(2-Amino-1,3-thiazol-4-yl)acetohydrazide
;
_journal_coeditor_code           HB4068
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x161273
_journal_paper_doi               10.1107/S2414314616012736
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C5 H8 N4 O S'
_chemical_formula_moiety         'C5 H8 N4 O S'
_chemical_formula_sum            'C5 H8 N4 O S'
_chemical_formula_weight         172.21
_chemical_name_common            (2-Amino-thiazol-4-yl)-aceticacidhydrazide
_chemical_name_systematic
;
2-(2-Amino-1,3-thiazol-4-yl)acetohydrazide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.448(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.96850(10)
_cell_length_b                   18.8795(5)
_cell_length_c                   8.2913(2)
_cell_measurement_reflns_used    4593
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.166
_cell_measurement_theta_min      2.457
_cell_volume                     777.50(3)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
olex2.refine (Bourhis et al., 2015)
;
_computing_structure_solution
;
OLEX2 (Dolomanov et al.,  2009)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9985
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1364
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.4711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             360.5934
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.2774
_refine_diff_density_min         -0.2682
_refine_ls_goodness_of_fit_ref   1.0937
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0937
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0366P)²+0.2878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                1262
_reflns_number_total             1364
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            hb4068sup1.cif
_cod_data_source_block           I
_cod_database_code               1543904
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
loop_
_atom_site_type_symbol
_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_occupancy
C C1 0.7239(3) 0.40966(9) 0.56391(19) 0.0381(4) Uani 1.000000
C C2 0.7249(4) 0.29205(10) 0.4459(2) 0.0468(4) Uani 1.000000
H H2 0.755(4) 0.2469(13) 0.416(3) 0.066(6) Uiso 1.000000
C C3 0.5557(3) 0.33835(8) 0.3747(2) 0.0376(4) Uani 1.000000
C C4 0.3736(4) 0.32468(9) 0.2323(2) 0.0422(4) Uani 1.000000
H H4a 0.403(4) 0.2776(11) 0.190(2) 0.055(6) Uiso 1.000000
H H4b 0.197(4) 0.3273(9) 0.259(2) 0.045(5) Uiso 1.000000
C C5 0.4288(3) 0.37505(8) 0.09570(18) 0.0340(4) Uani 1.000000
N N1 0.7600(4) 0.46674(9) 0.6572(2) 0.0529(4) Uani 1.000000
N N2 0.5537(3) 0.40546(7) 0.44149(16) 0.0386(3) Uani 1.000000
N N3 0.2152(3) 0.40373(8) 0.02335(18) 0.0441(4) Uani 1.000000
N N4 0.2344(3) 0.44932(11) -0.1106(2) 0.0515(4) Uani 1.000000
S S1 0.89807(10) 0.33134(2) 0.60529(5) 0.05055(19) Uani 1.000000
O O1 0.6576(2) 0.38824(7) 0.05292(15) 0.0462(3) Uani 1.000000
H H1a 0.687(4) 0.5046(12) 0.625(2) 0.054(6) Uiso 1.000000
H H1b 0.883(5) 0.4656(12) 0.725(3) 0.064(7) Uiso 1.000000
H H3 0.058(4) 0.3921(10) 0.049(2) 0.049(5) Uiso 1.000000
H H4c 0.358(5) 0.4329(13) -0.164(3) 0.069(8) Uiso 1.000000
H H4d 0.276(5) 0.4936(15) -0.073(3) 0.082(8) Uiso 1.000000
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236 57.79970
0.0030380000826 custom 0.00000 0.00000
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
C 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870 51.65120
0.215599998832 custom 0.00300 0.00200
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
S 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360 56.17200
0.866900026798 custom 0.12500 0.12300
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
O 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390 32.90890
0.250800013542 custom 0.01100 0.00600
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
N 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750 0.58260
-11.5290002823 custom 0.00600 0.00300
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N2 C1 N1 125.00(15)
S1 C1 N1 120.76(13)
S1 C1 N2 114.18(13)
C3 C2 H2 127.3(14)
S1 C2 H2 122.1(14)
S1 C2 C3 110.60(14)
C4 C3 C2 126.66(16)
N2 C3 C2 115.62(16)
N2 C3 C4 117.72(14)
H4a C4 C3 110.4(12)
H4b C4 C3 111.3(12)
H4b C4 H4a 107.0(16)
C5 C4 C3 111.54(13)
C5 C4 H4a 106.1(12)
C5 C4 H4b 110.1(12)
N3 C5 C4 116.10(14)
O1 C5 C4 122.19(15)
O1 C5 N3 121.71(16)
H1a N1 C1 117.0(14)
H1b N1 C1 117.5(16)
H1b N1 H1a 123(2)
C3 N2 C1 110.83(14)
N4 N3 C5 122.56(15)
H3 N3 C5 121.2(13)
H3 N3 N4 116.0(13)
H4c N4 N3 105.0(17)
H4d N4 N3 108.0(17)
H4d N4 H4c 111(2)
C2 S1 C1 88.76(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 N1 1.336(2)
C1 N2 1.307(2)
C1 S1 1.7431(16)
C2 H2 0.90(2)
C2 C3 1.339(3)
C2 S1 1.726(2)
C3 C4 1.492(2)
C3 N2 1.383(2)
C4 H4a 0.97(2)
C4 H4b 0.91(2)
C4 C5 1.509(2)
C5 N3 1.322(2)
C5 O1 1.2254(18)
N1 H1a 0.84(2)
N1 H1b 0.82(2)
N3 N4 1.411(2)
N3 H3 0.84(2)
N4 H4c 0.83(3)
N4 H4d 0.91(3)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1A N2 3_666 0.84(2) 2.14(2) 2.976(2) 171.2(19)
N1 H1B N4 1_656 0.82(3) 2.21(2) 3.023(2) 172(2)
N3 H3 O1 1_455 0.84(2) 1.99(2) 2.8027(18) 160.9(17)
N4 H4C N1 1_554 0.83(2) 2.60(2) 3.300(2) 144(2)
N4 H4D O1 3_665 0.91(3) 2.26(3) 3.148(2) 164(2)

_cod_database_fobs_code 1543904
