2-Amino-<i>N</i>-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]acetamide
Fun, Hoong-Kun; Chantrapromma, Suchada; Dayananda, A. S.; Yathirajan, H. S.; Ramesha, A. R.; Acta Crystallographica Section E 68 (2012) o547–o548; doi:10.1107/S1600536812003261

data_2233539
_publ_section_title
;
 2-Amino-<i>N</i>-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]acetamide
;
_journal_coeditor_code           IS5060
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o547
_journal_page_last               o548
_journal_paper_doi               10.1107/S1600536812003261
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C15 H15 Cl N2 O2 S'
_chemical_formula_moiety         'C15 H15 Cl N2 O2 S'
_chemical_formula_sum            'C15 H15 Cl N2 O2 S'
_chemical_formula_weight         322.80
_chemical_melting_point_gt       417
_chemical_melting_point_lt       419
_chemical_name_systematic
;
2-Amino-<i>N</i>-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]acetamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.2330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9784(11)
_cell_length_b                   13.5565(11)
_cell_length_c                   8.3334(7)
_cell_measurement_reflns_used    4184
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.00
_cell_measurement_theta_min      1.46
_cell_volume                     1578.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX DUO CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16034
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_correction_T_min  0.8166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0790P)^2^+0.4642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1628
_reflns_number_gt                3180
_reflns_number_total             4184
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5060.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233539
_cod_database_fobs_code          2233539