Atom and step economic multicomponent synthesis of highly functionalized novel N-alkyl piperidines: structural elucidation through spectral studies and single crystallographic analysis
Chinnaraja, Duraisamy; Rajalakshmi, Ramarajan; RSC Adv. 4 (2014) 41314–; doi:10.1039/C4RA06505K

data_7217903
_publ_section_title
;
 Atom and step economic multicomponent synthesis of highly functionalized
 novel N-alkyl piperidines: structural elucidation through spectral
 studies and single crystallographic analysis
;
_journal_issue                   78
_journal_name_full               'RSC Adv.'
_journal_page_first              41314
_journal_paper_doi               10.1039/C4RA06505K
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C34 H30 F4 N2 O2'
_chemical_formula_sum            'C34 H30 F4 N2 O2'
_chemical_formula_weight         574.60
_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                96.606(9)
_cell_angle_beta                 99.890(10)
_cell_angle_gamma                103.363(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9418(14)
_cell_length_b                   10.9774(12)
_cell_length_c                   12.3371(13)
_cell_measurement_reflns_used    1576
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.7700
_cell_measurement_theta_min      2.8350
_cell_volume                     1401.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.3291
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_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  0.0572
_diffrn_reflns_av_sigmaI/netI    0.1649
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10780
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.84
_diffrn_standards_number         10930
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600.0
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0039(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.2253
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0751P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.2434
_reflns_number_gt                3053
_reflns_number_total             7443
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra06505k3.cif
_cod_data_source_block           ad
_cod_database_code               7217903