Crystal structures of two new 3-(2-chloroethyl)-<i>r</i>(2),<i>c</i>(6)-diarylpiperidin-4-ones
Rajkumar, K.; Sivakumar, S.; Arulraj, R.; Kaur, Manpreet; Jasinski, Jerry P.; Manimekalai, A.; Thiruvalluvar, A.; Acta Crystallographica Section E 74 (2018) 483–486; doi:10.1107/S2056989018003766

data_2242411
_publ_section_title
;
 Crystal structures of two new
 3-(2-chloroethyl)-<i>r</i>(2),<i>c</i>(6)-diarylpiperidin-4-ones
;
_journal_coeditor_code           SJ5546
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              483
_journal_page_last               486
_journal_paper_doi               10.1107/S2056989018003766
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C19 H20 Cl N O'
_chemical_formula_moiety         'C19 H20 Cl N O'
_chemical_formula_sum            'C19 H20 Cl N O'
_chemical_formula_weight         313.81
_chemical_name_systematic
;
3-(2-Chloroethyl)-<i>r</i>-2,<i>c</i>-6-diphenylpiperidin-4-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.996(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3306(3)
_cell_length_b                   13.3638(4)
_cell_length_c                   10.9821(3)
_cell_measurement_reflns_used    2185
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.2300
_cell_measurement_theta_min      5.1300
_cell_volume                     1661.90(8)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6237
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         71.390
_diffrn_reflns_theta_min         3.904
_exptl_absorpt_coefficient_mu    2.031
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.436
_refine_ls_extinction_coef       0.0026(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+0.5181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1584
_reflns_number_gt                2545
_reflns_number_total             3168
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5546sup1.cif
_cod_data_source_block           I
_cod_database_code               2242411
_cod_database_fobs_code          2242411
_shelx_estimated_absorpt_t_min   0.483
_shelx_estimated_absorpt_t_max   0.764
_shelxl_version_number           2018/1