Crystal structure and Hirshfeld surface analysis of <i>N</i>-(5-iodo-4-phenylthiazol-2-yl)acetamide
Herrera-España, Angel D.; Aguilera-González, Jesús; Mena-Rejón, Gonzalo J.; Hernández-Ortega, Simón; Cáceres-Castillo, David; Acta Crystallographica Section E 75 (2019) 717–720; doi:10.1107/S2056989019004791

data_2242929
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 <i>N</i>-(5-iodo-4-phenylthiazol-2-yl)acetamide
;
_journal_coeditor_code           LH5897
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              717
_journal_page_last               720
_journal_paper_doi               10.1107/S2056989019004791
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C11 H9 I N2 O S'
_chemical_formula_moiety         'C11 H9 I N2 O S'
_chemical_formula_sum            'C11 H9 I N2 O S'
_chemical_formula_weight         344.16
_chemical_name_systematic
;
<i>N</i>-(5-Iodo-4-phenylthiazol-2-yl)acetamide
;
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.5670(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.4130(6)
_cell_length_b                   7.5325(3)
_cell_length_c                   18.5443(6)
_cell_measurement_reflns_used    9666
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.51
_cell_volume                     2424.61(15)
_computing_cell_refinement
;
APEX3 (Bruker, 2014)
;
_computing_data_collection
;
APEX3 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT  (Bruker, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Bruker, 2014)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 52.0833
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker D8 Venture \k-geometry diffractometer 208039-01'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21512
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.402
_diffrn_reflns_theta_min         2.203
_diffrn_source                   'micro-focus X-ray source'
_exptl_absorpt_coefficient_mu    2.793
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.089
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.492
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4448
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0357P)^2^+2.3197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                3987
_reflns_number_total             4448
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5897sup1.cif
_cod_data_source_block           I
_cod_database_code               2242929
_cod_database_fobs_code          2242929
_shelx_estimated_absorpt_t_min   0.486
_shelx_estimated_absorpt_t_max   0.789
_shelx_hkl_checksum              86917
_shelx_res_checksum              5905