Crystal structure of the adduct (4-chlorophenyl)(4-hydroxypiperidin-1-yl)methanone–(4-chlorophenyl)(piperidin-1-yl)methanone (0.75/0.25)
Revathi, B. K.; Reuben Jonathan, D.; Kalai Sevi, K.; Dhanalakshmi, K.; Usha, G.; Acta Crystallographica Section E 71 (2015) o896–o897; doi:10.1107/S2056989015020265

data_2241264
_publ_section_title
;
 Crystal structure of the adduct
 (4-chlorophenyl)(4-hydroxypiperidin-1-yl)methanone--(4-chlorophenyl)(piperidin-1-yl)methanone
 (0.75/0.25)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o896
_journal_page_last               o897
_journal_paper_doi               10.1107/S2056989015020265
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '0.75C12 H14 Cl1 N1 O2, 0.25C12 H14 Cl1 N1 O1'
_chemical_formula_moiety
'0.75(C12 H14 Cl1 N1 O2), 0.25(C12 H14 Cl1 N1 O1)'
_chemical_formula_sum            'C12 H14 Cl N O1.75'
_chemical_formula_weight         235.69
_chemical_name_systematic
'(4-Chlorophenyl)(4-hydroxypiperidin-1-yl)methanone--(4-chlorophenyl)(piperidin-1-yl)methanone (0.75/0.25)'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.312(4)
_cell_length_b                   6.1628(10)
_cell_length_c                   7.9654(11)
_cell_measurement_reflns_used    3452
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.2
_cell_measurement_theta_min      2.8
_cell_volume                     1193.5(3)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Bruno <i>et al.</i>,
2002)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>, 1993)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17321
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.059
_diffrn_reflns_theta_min         3.058
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.217
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 583 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2356
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0664P)^2^+0.3379P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1442
_reflns_number_gt                1539
_reflns_number_total             2356
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zs2348sup1.cif
_cod_data_source_block           I
_cod_database_code               2241264
_cod_database_fobs_code          2241264
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.942
_shelx_hkl_checksum              35958
_shelx_res_checksum              79260