Crystal structure and Hirshfeld surface analysis of 3-octyl-4-oxo-2,6-bis(3,4,5-trimethoxyphenyl)piperidinium chloride
Siddiqui, Rubina; Iqbal, Urooj; Saify, Zafar Saeed; Akhter, Shammim; Yousuf, Sammer; Acta Crystallographica Section E 74 (2018) 931–934; doi:10.1107/S2056989018008125

data_2242530
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 3-octyl-4-oxo-2,6-bis(3,4,5-trimethoxyphenyl)piperidinium chloride
;
_journal_coeditor_code           RZ5236
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              931
_journal_page_last               934
_journal_paper_doi               10.1107/S2056989018008125
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C31 H46 N O7 +, Cl -'
_chemical_formula_moiety         'C31 H46 N O7 +, Cl -'
_chemical_formula_sum            'C31 H46 Cl N O7'
_chemical_formula_weight         580.14
_chemical_name_systematic
;
3-Octyl-4-oxo-2,6-bis(3,4,5-trimethoxyphenyl)piperidinium chloride
;
_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
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 95.0060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1073(3)
_cell_length_b                   16.0156(3)
_cell_length_c                   13.7785(3)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.11
_cell_measurement_theta_min      4.19
_cell_volume                     3101.20(11)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX3 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42615
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.235
_diffrn_reflns_theta_min         3.144
_exptl_absorpt_coefficient_mu    1.465
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.7582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0429P)^2^+1.6956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                4654
_reflns_number_total             5681
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5236sup1.cif
_cod_data_source_block           I
_cod_database_code               2242530
_cod_database_fobs_code          2242530
_shelx_estimated_absorpt_t_min   0.758
_shelx_estimated_absorpt_t_max   0.917
_shelx_hkl_checksum              57158
_shelx_res_checksum              37963