Crystal structure of <i>N</i>-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-2-[(<i>E</i>)-(2-hydroxybenzylidene)amino]acetamide
Kaur, Manpreet; Jasinski, Jerry P.; Kavitha, Channappa N.; Yathirajan, Hemmige S.; Byrappa, K.; Acta Crystallographica Section E 70 (2014) o1011–o1012; doi:10.1107/S1600536814018224

data_2239901
_publ_section_title
;
 Crystal structure of
 <i>N</i>-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-2-[(<i>E</i>)-(2-hydroxybenzylidene)amino]acetamide
;
_journal_coeditor_code           ZS2311
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1011
_journal_page_last               o1012
_journal_paper_doi               10.1107/S1600536814018224
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C22 H19 Cl N2 O3 S'
_chemical_formula_moiety         'C22 H19 Cl N2 O3 S'
_chemical_formula_sum            'C22 H19 Cl N2 O3 S'
_chemical_formula_weight         426.90
_chemical_name_systematic
<i>N</i>-[3-(2-Chlorobenzoyl)-5-ethylthiophen-2-yl]-2-[(<i>E</i>)-(2-hydroxybenzylidene)amino]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   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.6654(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7888(2)
_cell_length_b                   16.9476(3)
_cell_length_c                   12.2863(3)
_cell_measurement_reflns_used    6410
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.5180
_cell_measurement_theta_min      4.4380
_cell_volume                     2038.12(7)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis RED (Agilent, 2012)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Agilent Xcalibur Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14124
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.347
_diffrn_reflns_theta_min         4.445
_exptl_absorpt_coefficient_mu    2.838
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       irregular
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0595P)^2^+0.7231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                3459
_reflns_number_total             3909
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2311sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2038.11(7)
_cod_database_code               2239901
_cod_database_fobs_code          2239901
_shelx_hkl_checksum              1861
_shelx_res_checksum              70193