Crystal structure and Hirshfeld surface analysis of (3a<i>SR</i>,6<i>RS</i>,6a<i>SR</i>,7<i>RS</i>,11b<i>SR</i>,11c<i>RS</i>)-2,2-dibenzyl-2,3,6a,11c-tetrahydro-1<i>H</i>,6<i>H</i>,7<i>H</i>-3a,6:7,11b-diepoxydibenzo[<i>de</i>,<i>h</i>]isoquinolin-2-ium trifluoromethanesulfonate
Atioğlu, Zeliha; Akkurt, Mehmet; Mammadova, Gunay Z.; Mlowe, Sixberth; Acta Crystallographica Section E 77 (2021) –; doi:10.1107/S2056989021010173

data_2243932
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (3a<i>SR</i>,6<i>RS</i>,6a<i>SR</i>,7<i>RS</i>,11b<i>SR</i>,11c<i>RS</i>)-2,2-dibenzyl-2,3,6a,11c-tetrahydro-1<i>H</i>,6<i>H</i>,7<i>H</i>-3a,6:7,11b-diepoxydibenzo[<i>de</i>,<i>h</i>]isoquinolin-2-ium
 trifluoromethanesulfonate
;
_journal_coeditor_code           WM5617
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989021010173
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C30 H28 N O2 +, C F3 O3 S -'
_chemical_formula_moiety         'C30 H28 N O2 +, C F3 O3 S -'
_chemical_formula_sum            'C31 H28 F3 N O5 S'
_chemical_formula_weight         583.60
_chemical_name_systematic
;(3a<i>SR</i>,6<i>RS</i>,6a<i>SR</i>,7<i>RS</i>,11b<i>SR</i>,11c<i>RS</i>)-2,2-Dibenzyl-2,3,6a,11c-tetrahydro-1<i>H</i>,6<i>H</i>,7<i>H</i>-3a,6:7,11b-diepoxydibenzo[<i>de</i>,<i>h</i>]isoquinolin-2-ium
trifluoromethanesulfonate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 91.786(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1507(9)
_cell_length_b                   18.4653(15)
_cell_length_c                   12.8519(10)
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.64
_cell_measurement_theta_min      2.72
_cell_volume                     2644.9(4)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker KAPPA APEXII area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            101039
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.109
_diffrn_reflns_theta_min         3.247
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; (Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         11684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0527P)^2^+0.8665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                9164
_reflns_number_total             11684
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5617sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243932
_shelx_estimated_absorpt_t_min   0.929
_shelx_estimated_absorpt_t_max   0.971
_shelx_hkl_checksum              18883
_shelx_res_checksum              43744
_cod_database_fobs_code 2243932