1-Benzyl-3,5-bis[(<i>E</i>)-3-thienylmethylidene]piperidin-4-one
Gayathri, P.; Thiruvalluvar, A.; Rajeswari, K.; Pandiarajan, K.; Butcher, R. J.; Acta Crystallographica Section E 67 (2011) o571–; doi:10.1107/S1600536811003758

data_2229431
_publ_section_title
;
 1-Benzyl-3,5-bis[(<i>E</i>)-3-thienylmethylidene]piperidin-4-one
;
_journal_coeditor_code           JJ2073
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o571
_journal_paper_doi               10.1107/S1600536811003758
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C22 H19 N O S2'
_chemical_formula_moiety         'C22 H19 N O S2'
_chemical_formula_structural     'C22 H19 N O S2'
_chemical_formula_sum            'C22 H19 N O S2'
_chemical_formula_weight         377.52
_chemical_melting_point          429
_chemical_name_common            piperidin-4-one
_chemical_name_systematic
;
1-Benzyl-3,5-bis[(<i>E</i>)-3-thienylmethylidene]piperidin-4-one
;
_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                112.657(6)
_cell_angle_beta                 95.845(5)
_cell_angle_gamma                98.512(5)
_cell_formula_units_Z            2
_cell_length_a                   6.1809(3)
_cell_length_b                   12.7391(9)
_cell_length_c                   12.9251(7)
_cell_measurement_reflns_used    3996
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.0032
_cell_measurement_theta_min      6.3810
_cell_volume                     914.65(11)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2010)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_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 0.970
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6091
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         74.17
_diffrn_reflns_theta_min         6.39
_exptl_absorpt_coefficient_mu    2.713
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3615
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       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^)+(0.0635P)^2^+0.4312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                3114
_reflns_number_total             3615
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jj2073.cif
_cod_data_source_block           I
_cod_database_code               2229431
_cod_database_fobs_code          2229431