Urunbaeva, Ziroat E.; Turgunov, Kambarali K.; Saidov, Abdusalom Sh; Vinogradova, Valentina I.; Acta Crystallographica, Section E: Crystallographic Communications 80 (2024) 1322–1325; doi:10.1107/S2056989024011277

data_1573320
_journal_issue                   12
_journal_name_full
'Acta Crystallographica, Section E: Crystallographic Communications'
_journal_page_first              1322
_journal_page_last               1325
_journal_paper_doi               10.1107/S2056989024011277
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C13 H19 Cl N O2 +, Cl-'
_chemical_formula_moiety         'C13 H19 Cl N O2 +, Cl-'
_chemical_formula_sum            'C13 H19 Cl2 N O2'
_chemical_formula_weight         292.19
_chemical_melting_point          476(2)
_chemical_name_systematic
;
1-(1-Chloroethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolinium 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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 100.190(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1298(3)
_cell_length_b                   12.3736(3)
_cell_length_c                   7.46745(16)
_cell_measurement_reflns_used    5593
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.9810
_cell_measurement_theta_min      2.7630
_cell_volume                     1466.87(6)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
<i>SHELXL2014/7</i> (Sheldrick, 2015b)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       w\scans
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12790
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.2374
_diffrn_reflns_theta_min         7.0062
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.938
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         4641
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0502
_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^)+(0.1122P)^2^+0.0537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1551
_reflns_number_gt                4142
_reflns_number_total             4641
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ny2008.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1573320
_shelx_hkl_checksum              20276
_shelx_res_checksum              66022