(3<i>E</i>,5<i>E</i>)-3,5-Dibenzylidene-1-[3-(piperidin-1-yl)propanoyl]piperidin-4-one
Kia, Yalda; Osman, Hasnah; Murugaiyah, Vikneswaran; Hemamalini, Madhukar; Fun, Hoong-Kun; Acta Crystallographica Section E 67 (2011) o1299–o1300; doi:10.1107/S1600536811015984

data_2230411
_publ_section_title
;
 (3<i>E</i>,5<i>E</i>)-3,5-Dibenzylidene-1-[3-(piperidin-1-yl)propanoyl]piperidin-4-one
;
_journal_coeditor_code           LH5234
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1299
_journal_page_last               o1300
_journal_paper_doi               10.1107/S1600536811015984
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C27 H30 N2 O2'
_chemical_formula_moiety         'C27 H30 N2 O2'
_chemical_formula_sum            'C27 H30 N2 O2'
_chemical_formula_weight         414.53
_chemical_name_systematic
;
(3<i>E</i>,5<i>E</i>)-3,5-Dibenzylidene-1-[3-(piperidin-1-
yl)propanoyl]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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.0650(10)
_cell_angle_beta                 96.5940(10)
_cell_angle_gamma                90.1150(10)
_cell_formula_units_Z            4
_cell_length_a                   9.7757(6)
_cell_length_b                   10.9562(6)
_cell_length_c                   20.9400(15)
_cell_measurement_reflns_used    8978
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.09
_cell_measurement_theta_min      3.41
_cell_volume                     2224.7(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      100.00(10)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
;
Bruker APEXII DUO CCD area-detector
;
_diffrn_measurement_method       '\f and \w'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11714
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.9943
_exptl_absorpt_correction_T_min  0.9530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         11714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0538P)^2^+0.3476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                8608
_reflns_number_total             11714
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5234.cif
_cod_data_source_block           I
_cod_database_code               2230411
_cod_database_fobs_code          2230411