(2<i>E</i>)-3-Anilino-1-(2-chlorophenyl)-3-(methylsulfanyl)prop-2-en-1-one
Ravi, A. J.; Vinayaka, A. C.; Kumar, Shamantha; Sadashiva, M. P.; Devarajegowda, H. C.; IUCrData 1 (2016) x161994–; doi:10.1107/S2414314616019945

data_1544819
_publ_section_title
;
 (2<i>E</i>)-3-Anilino-1-(2-chlorophenyl)-3-(methylsulfanyl)prop-2-en-1-one
;
_journal_coeditor_code           HB4098
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x161994
_journal_paper_doi               10.1107/S2414314616019945
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C16 H14 Cl N O S'
_chemical_formula_moiety         'C16 H14 Cl N O S'
_chemical_formula_sum            'C16 H14 Cl N O S'
_chemical_formula_weight         303.79
_chemical_melting_point          461
_chemical_name_systematic
;
(2<i>E</i>)-3-Anilino-1-(2-chlorophenyl)-3-(methylsulfanyl)prop-2-en-1-one
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.9745(6)
_cell_length_b                   25.7276(10)
_cell_length_c                   7.4153(3)
_cell_measurement_reflns_used    2521
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      64.521
_cell_measurement_theta_min      5.539
_cell_volume                     3047.6(2)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
SMART (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            19433
_diffrn_reflns_theta_full        64.521
_diffrn_reflns_theta_max         64.521
_diffrn_reflns_theta_min         5.539
_exptl_absorpt_coefficient_mu    3.448
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       prism
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.456
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0790P)^2^+1.4469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                2372
_reflns_number_total             2521
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4098sup1.cif
_cod_data_source_block           I
_cod_database_code               1544819
_cod_database_fobs_code          1544819
_shelx_hkl_checksum              57771
_shelx_res_checksum              77175