(2<i>Z</i>)-3-(2,4-Dichlorophenyl)-3-hydroxy-<i>N</i>-phenylprop-2-enethioamide
Kour, Dalbir; Singh, Kuldeep; Aitawade, Mayur M.; Deshmukh, Madhukar B.; Anbhule, Prashant V.; Gupta, Vivek K.; Kant, Rajni; Acta Crystallographica Section E 69 (2013) o1173–o1174; doi:10.1107/S1600536813017339

data_2238216
_publ_section_title
;
 (2<i>Z</i>)-3-(2,4-Dichlorophenyl)-3-hydroxy-<i>N</i>-phenylprop-2-enethioamide
;
_journal_coeditor_code           LH5625
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1173
_journal_page_last               o1174
_journal_paper_doi               10.1107/S1600536813017339
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C15 H11 Cl2 N O S'
_chemical_formula_moiety         'C15 H11 Cl2 N O S'
_chemical_formula_sum            'C15 H11 Cl2 N O S'
_chemical_formula_weight         324.21
_chemical_name_systematic
;
(2<i>Z</i>)-3-(2,4-Dichlorophenyl)-3-hydroxy-<i>N</i>-phenylprop-2-enethioamide
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.9562(6)
_cell_length_b                   13.2610(3)
_cell_length_c                   7.5284(2)
_cell_measurement_reflns_used    24816
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0891
_cell_measurement_theta_min      3.3727
_cell_volume                     2890.82(12)
_computing_cell_refinement       'CrysAlis PRO  (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO  (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO  (Oxford Diffraction, 2010)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1049
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scan'
_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  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            63107
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0293P)^2^+2.0935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                2275
_reflns_number_total             2836
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5625.cif
_cod_data_source_block           I
_cod_database_code               2238216
_cod_database_fobs_code          2238216