Crystal structures of anhydrous and hydrated <i>N</i>-benzylcinchonidinium bromide
Janzen, Daron E.; Butler, Maya S.; Reinheimer, Eric W.; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022005096

data_2244096
_publ_section_title
;
 Crystal structures of anhydrous and hydrated
 <i>N</i>-benzylcinchonidinium bromide
;
_journal_coeditor_code           PK2664
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022005096
_journal_volume                  78
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C26 H29 N2 O +, Br -'
_chemical_formula_moiety         'Br, C26 H29 N2 O'
_chemical_formula_sum            'C26 H29 Br N2 O'
_chemical_formula_weight         465.42
_chemical_name_common
;
<i>N</i>-Benzylcinchonidinium bromide
;
_chemical_name_systematic
'(<i>R</i>)-[(2<i>S</i>,4<i>S</i>,5<i>R</i>)-1-Benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl](quinolin-4-yl)methanol bromide'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_cell_angle_alpha                90
_cell_angle_beta                 110.126(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.2574(7)
_cell_length_b                   8.8445(5)
_cell_length_c                   11.9039(9)
_cell_measurement_reflns_used    8428
_cell_measurement_temperature    173
_cell_measurement_theta_max      32.8630
_cell_measurement_theta_min      2.1650
_cell_volume                     1112.85(14)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2020)
;
_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
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  XtaLABmini
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15118
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.932
_diffrn_reflns_theta_min         1.822
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.867
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.287
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2185 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   -0.011(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         7531
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+0.0838P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                5890
_reflns_number_total             7531
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2664sup1.cif
_cod_data_source_block           I
_cod_database_code               2244096
_cod_database_fobs_code 2244096