(<i>E</i>)-3-(4-Methoxyphenyl)-1-[4-(piperidin-1-yl)phenyl]prop-2-en-1-one
Jasinski, Jerry P.; Guild, Curtis J.; Narayana, B.; Nayak, Prakash S.; Yathirajan, H. S.; Acta Crystallographica Section E 66 (2010) o1996–; doi:10.1107/S1600536810026218

data_2226986
_publ_section_title
;
 (<i>E</i>)-3-(4-Methoxyphenyl)-1-[4-(piperidin-1-yl)phenyl]prop-2-en-1-one
;
_journal_coeditor_code           LH5070
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1996
_journal_paper_doi               10.1107/S1600536810026218
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C21 H23 N O2'
_chemical_formula_moiety         'C21 H23 N O2'
_chemical_formula_sum            'C21 H23 N O2'
_chemical_formula_weight         321.40
_chemical_name_systematic
;
(<i>E</i>)-3-(4-Methoxyphenyl)-1-[4-(piperidin-1-yl)phenyl]prop-2-en-1-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                74.188(3)
_cell_angle_beta                 88.674(3)
_cell_angle_gamma                77.393(3)
_cell_formula_units_Z            2
_cell_length_a                   6.0963(11)
_cell_length_b                   10.985(2)
_cell_length_c                   13.133(3)
_cell_measurement_reflns_used    1958
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.88
_cell_measurement_theta_min      2.18
_cell_volume                     825.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_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
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10674
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.27
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9829
_exptl_absorpt_correction_T_min  0.9622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0518
_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^)+(0.0703P)^2^+0.1716P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1507
_reflns_number_gt                3562
_reflns_number_total             4861
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5070.cif
_cod_data_source_block           I
_cod_database_code               2226986
_cod_database_fobs_code          2226986