2-(2,4-Dichlorophenyl)-<i>N</i>-(1,3-thiazol-2-yl)acetamide
Nayak, Prakash S.; Narayana, B.; Yathirajan, H. S.; Jasinski, Jerry P.; Butcher, Ray J.; Acta Crystallographica Section E 69 (2013) o656–o657; doi:10.1107/S1600536813008532

data_2237872
_publ_section_title
;
 2-(2,4-Dichlorophenyl)-<i>N</i>-(1,3-thiazol-2-yl)acetamide
;
_journal_coeditor_code           HG5302
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o656
_journal_page_last               o657
_journal_paper_doi               10.1107/S1600536813008532
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C11 H8 Cl2 N2 O S'
_chemical_formula_moiety         'C11 H8 Cl2 N2 O S'
_chemical_formula_sum            'C11 H8 Cl2 N2 O S'
_chemical_formula_weight         287.15
_chemical_name_systematic
;
2-(2,4-Dichlorophenyl)-<i>N</i>-(1,3-thiazol-2-yl)acetamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                83.900(3)
_cell_angle_beta                 86.301(3)
_cell_angle_gamma                87.279(4)
_cell_formula_units_Z            2
_cell_length_a                   5.3262(2)
_cell_length_b                   10.5083(4)
_cell_length_c                   10.8096(4)
_cell_measurement_reflns_used    4451
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      37.4429
_cell_measurement_theta_min      3.7906
_cell_volume                     599.82(4)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent,  2012)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Agilent Xcalibur (Ruby, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10769
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         37.53
_diffrn_reflns_theta_min         3.80
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.356
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         6006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0402P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1118
_reflns_number_gt                4329
_reflns_number_total             6006
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5302.cif
_cod_data_source_block           I
_cod_original_cell_volume        599.83(4)
_cod_database_code               2237872
_cod_database_fobs_code          2237872