#------------------------------------------------------------------------------
#$Date: 2017-10-13 10:03:29 +0200 (vie 13 de oct de 2017) $
#$Revision: 201974 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/91/2219183.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_2219183
loop_
_publ_author_name
'Yunus, Uzma'
'Tahir, Muhammad Kalim'
'Bhatti, Moazzam Hussain'
'Wong, Wai-Yeung'
_publ_section_title
;
 N-(Thiazol-2-yl)acetamide
;
_journal_coeditor_code           WK2088
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1516
_journal_paper_doi               10.1107/S1600536808021442
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C5 H6 N2 O S'
_chemical_formula_moiety         'C5 H6 N2 O S'
_chemical_formula_sum            'C5 H6 N2 O S'
_chemical_formula_weight         142.18
_chemical_name_systematic
;
N-(Thiazol-2-yl)acetamide
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.908(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.0650(12)
_cell_length_b                   11.3337(8)
_cell_length_c                   7.0670(5)
_cell_measurement_reflns_used    7429
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.59
_cell_volume                     1259.04(16)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'Mercury (Macrae et al.,  2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7429
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3024
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0544P)²+0.5928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                2602
_reflns_number_total             3024
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wk2088.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219183
_cod_database_fobs_code          2219183
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_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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C1 0.22544(11) 0.26865(16) 0.3481(3) 0.0287(4) Uani d . 1
H H1A 0.2073 0.1965 0.2843 0.034 Uiso calc R 1
C C2 0.17369(11) 0.35988(15) 0.3648(3) 0.0276(4) Uani d . 1
H H2A 0.1143 0.3575 0.3127 0.033 Uiso calc R 1
C C3 0.29472(10) 0.43764(14) 0.5196(2) 0.0223(3) Uani d . 1
C C4 0.43344(10) 0.50546(16) 0.6861(3) 0.0281(4) Uani d . 1
C C5 0.48077(11) 0.61150(18) 0.7800(3) 0.0362(4) Uani d . 1
H H5A 0.5407 0.5910 0.8272 0.054 Uiso calc R 1
H H5B 0.4560 0.6372 0.8887 0.054 Uiso calc R 1
H H5C 0.4765 0.6755 0.6852 0.054 Uiso calc R 1
C C6 0.28449(12) 0.53644(16) 1.0659(3) 0.0313(4) Uani d . 1
H H6A 0.3085 0.4598 1.0867 0.038 Uiso calc R 1
C C7 0.32581(11) 0.63693(16) 1.1264(3) 0.0290(4) Uani d . 1
H H7A 0.3831 0.6374 1.1960 0.035 Uiso calc R 1
C C8 0.20282(10) 0.71411(14) 0.9848(2) 0.0227(3) Uani d . 1
C C9 0.06151(10) 0.78011(16) 0.8300(3) 0.0277(4) Uani d . 1
C C10 0.00676(12) 0.88668(17) 0.7755(3) 0.0381(4) Uani d . 1
H H10A -0.0506 0.8618 0.7116 0.057 Uiso calc R 1
H H10B 0.0312 0.9361 0.6872 0.057 Uiso calc R 1
H H10C 0.0038 0.9318 0.8922 0.057 Uiso calc R 1
N N1 0.21293(9) 0.45737(13) 0.4630(2) 0.0254(3) Uani d . 1
N N2 0.34869(8) 0.52329(13) 0.6143(2) 0.0252(3) Uani d . 1
H H2B 0.3273 0.5934 0.6293 0.030 Uiso calc R 1
N N3 0.27956(8) 0.73976(13) 1.0806(2) 0.0255(3) Uani d . 1
N N4 0.14391(8) 0.80175(12) 0.9218(2) 0.0246(3) Uani d . 1
H H4A 0.1602 0.8756 0.9418 0.030 Uiso calc R 1
O O1 0.46679(8) 0.40975(12) 0.6735(2) 0.0386(3) Uani d . 1
O O2 0.03563(8) 0.67920(12) 0.7966(2) 0.0380(3) Uani d . 1
S S1 0.32900(3) 0.30062(4) 0.45821(7) 0.02647(13) Uani d . 1
S S2 0.18167(3) 0.56560(4) 0.94536(7) 0.02913(13) Uani d . 1
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
C1 0.0280(8) 0.0239(8) 0.0334(9) -0.0035(6) 0.0047(7) -0.0030(7)
C2 0.0213(8) 0.0266(8) 0.0329(9) -0.0019(6) 0.0008(6) -0.0002(7)
C3 0.0200(7) 0.0211(7) 0.0250(8) 0.0019(6) 0.0030(6) 0.0021(6)
C4 0.0200(8) 0.0303(9) 0.0322(9) 0.0014(6) 0.0016(7) 0.0026(7)
C5 0.0232(8) 0.0368(10) 0.0448(11) -0.0038(7) -0.0015(7) -0.0044(8)
C6 0.0300(9) 0.0250(8) 0.0376(10) 0.0057(7) 0.0038(7) 0.0037(7)
C7 0.0237(8) 0.0296(9) 0.0321(9) 0.0033(7) 0.0024(7) 0.0052(7)
C8 0.0217(7) 0.0215(7) 0.0247(8) -0.0020(6) 0.0044(6) 0.0014(6)
C9 0.0184(7) 0.0280(9) 0.0352(9) -0.0010(6) 0.0021(6) 0.0005(7)
C10 0.0240(8) 0.0327(10) 0.0540(12) 0.0040(7) -0.0004(8) 0.0011(9)
N1 0.0185(6) 0.0249(7) 0.0314(8) 0.0000(5) 0.0016(5) -0.0005(6)
N2 0.0184(6) 0.0222(7) 0.0329(8) 0.0005(5) 0.0005(5) -0.0019(6)
N3 0.0200(6) 0.0242(7) 0.0305(8) -0.0007(5) 0.0009(5) 0.0032(6)
N4 0.0182(6) 0.0195(7) 0.0342(8) -0.0011(5) 0.0008(5) -0.0003(5)
O1 0.0232(6) 0.0317(7) 0.0557(9) 0.0058(5) -0.0039(6) -0.0007(6)
O2 0.0220(6) 0.0276(7) 0.0590(9) -0.0047(5) -0.0042(6) -0.0023(6)
S1 0.0229(2) 0.0210(2) 0.0349(2) 0.00316(14) 0.00479(16) -0.00010(15)
S2 0.0261(2) 0.0205(2) 0.0385(3) -0.00185(15) 0.00132(17) -0.00081(16)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C2 C1 S1 110.78(13)
C2 C1 H1A 124.6
S1 C1 H1A 124.6
C1 C2 N1 115.51(15)
C1 C2 H2A 122.2
N1 C2 H2A 122.2
N1 C3 N2 121.20(15)
N1 C3 S1 115.26(12)
N2 C3 S1 123.49(12)
O1 C4 N2 121.52(16)
O1 C4 C5 123.60(15)
N2 C4 C5 114.88(15)
C4 C5 H5A 109.5
C4 C5 H5B 109.5
H5A C5 H5B 109.5
C4 C5 H5C 109.5
H5A C5 H5C 109.5
H5B C5 H5C 109.5
C7 C6 S2 110.75(13)
C7 C6 H6A 124.6
S2 C6 H6A 124.6
C6 C7 N3 115.69(15)
C6 C7 H7A 122.2
N3 C7 H7A 122.2
N3 C8 N4 121.06(15)
N3 C8 S2 115.59(12)
N4 C8 S2 123.35(12)
O2 C9 N4 121.01(16)
O2 C9 C10 123.13(16)
N4 C9 C10 115.86(15)
C9 C10 H10A 109.5
C9 C10 H10B 109.5
H10A C10 H10B 109.5
C9 C10 H10C 109.5
H10A C10 H10C 109.5
H10B C10 H10C 109.5
C3 N1 C2 109.91(14)
C4 N2 C3 123.68(15)
C4 N2 H2B 118.2
C3 N2 H2B 118.2
C8 N3 C7 109.65(15)
C9 N4 C8 123.68(14)
C9 N4 H4A 118.2
C8 N4 H4A 118.2
C1 S1 C3 88.54(8)
C6 S2 C8 88.31(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.347(2)
C1 S1 1.7236(18)
C1 H1A 0.9500
C2 N1 1.385(2)
C2 H2A 0.9500
C3 N1 1.311(2)
C3 N2 1.379(2)
C3 S1 1.7326(16)
C4 O1 1.221(2)
C4 N2 1.366(2)
C4 C5 1.502(3)
C5 H5A 0.9800
C5 H5B 0.9800
C5 H5C 0.9800
C6 C7 1.343(3)
C6 S2 1.7271(19)
C6 H6A 0.9500
C7 N3 1.384(2)
C7 H7A 0.9500
C8 N3 1.311(2)
C8 N4 1.381(2)
C8 S2 1.7284(17)
C9 O2 1.223(2)
C9 N4 1.371(2)
C9 C10 1.497(2)
C10 H10A 0.9800
C10 H10B 0.9800
C10 H10C 0.9800
N2 H2B 0.8800
N4 H4A 0.8800
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
_geom_hbond_publ_flag
N2 H2B N3 4_575 0.88 2.04 2.897(2) 163 y
N4 H4A N1 4_576 0.88 2.07 2.938(2) 171 y
C2 H2A O2 3_566 0.95 2.41 3.350(2) 171 y
C7 H7A O1 3_667 0.95 2.46 3.382(2) 165 y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 16659
