2-(2,6-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) o523–; doi:10.1107/S1600536813006260

data_2237637
_publ_section_title
;
 2-(2,6-Dichlorophenyl)-<i>N</i>-(1,3-thiazol-2-yl)acetamide
;
_journal_coeditor_code           HG5297
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o523
_journal_paper_doi               10.1107/S1600536813006260
_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-(2,6-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                95.341(4)
_cell_angle_beta                 106.140(5)
_cell_angle_gamma                96.745(4)
_cell_formula_units_Z            2
_cell_length_a                   7.1278(4)
_cell_length_b                   8.4434(4)
_cell_length_c                   10.3637(6)
_cell_measurement_reflns_used    3814
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      37.5228
_cell_measurement_theta_min      3.1060
_cell_volume                     589.80(6)
_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 0.939
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10674
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         37.61
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         5881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0399P)^2^+0.0356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                4481
_reflns_number_total             5881
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5297.cif
_cod_data_source_block           I
_cod_database_code               2237637
_cod_database_fobs_code          2237637