1-Benzyl-3,5-bis(4-methylbenzylidene)-4-oxopiperidin-1-ium chloride acetic acid monosolvate
Sun, Ju-feng; Xing, Juan; Han, Jing-tian; Acta Crystallographica Section E 67 (2011) o1350–; doi:10.1107/S1600536811016138

data_2230332
_publ_section_title
;
 1-Benzyl-3,5-bis(4-methylbenzylidene)-4-oxopiperidin-1-ium chloride
 acetic acid monosolvate
;
_journal_coeditor_code           HB5860
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1350
_journal_paper_doi               10.1107/S1600536811016138
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C28 H28 N O +, Cl -, C2 H4 O2'
_chemical_formula_moiety         'C28 H28 N O +, Cl -, C2 H4 O2'
_chemical_formula_sum            'C30 H32 Cl N O3'
_chemical_formula_weight         490.02
_chemical_name_systematic
;
1-Benzyl-3,5-bis(4-methylbenzylidene)-4-oxopiperidin-1-ium chloride acetic acid
monosolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
;
Olex2 1.1 (compiled 2011.01.21 svn.r1625, GUI svn.r3464)
;
_cell_angle_alpha                103.181(6)
_cell_angle_beta                 98.087(6)
_cell_angle_gamma                92.407(6)
_cell_formula_units_Z            2
_cell_length_a                   7.1488(5)
_cell_length_b                   11.2799(7)
_cell_length_c                   17.6271(11)
_cell_measurement_reflns_used    6467
_cell_measurement_temperature    288.15
_cell_measurement_theta_max      28.90
_cell_measurement_theta_min      3.29
_cell_volume                     1366.15(16)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      288.15
_diffrn_detector_area_resol_mean 16.0355
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16829
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.52
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5549
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0536
_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^)+(0.0749P)^2^+0.3122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1575
_reflns_number_gt                3895
_reflns_number_total             5549
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5860.cif
_cod_data_source_block           I
_cod_original_cell_volume        1366.16(16)
_cod_database_code               2230332
_cod_database_fobs_code          2230332