1-Isobutyl-8,9-dimethoxy-3-phenyl-5,6-dihidroimidazo[5,1-<i>a</i>]isoquinolin-2-ium chloride
Okmanov, R. Ya.; Tukhtaev, D. B.; Saidov, A. Sh.; Tashkhodjaev, B.; IUCrData 4 (2019) x191390–; doi:10.1107/S2414314619013907

data_1552479
_publ_section_title
;
 1-Isobutyl-8,9-dimethoxy-3-phenyl-5,6-dihidroimidazo[5,1-<i>a</i>]isoquinolin-2-ium
 chloride
;
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x191390
_journal_paper_doi               10.1107/S2414314619013907
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C23 H27 N2 O2 +, Cl -'
_chemical_formula_moiety         'C23 H27 N2 O2 +, Cl -'
_chemical_formula_sum            'C23 H27 Cl N2 O2'
_chemical_formula_weight         398.92
_chemical_melting_point          475(2)
_chemical_name_systematic
'1-Isobutyl-8,9-dimethoxy-3-phenyl-5,6-dihydroimidazo[5,1-<i>a</i>]isoquinolin-2-ium chloride'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.23(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.595(3)
_cell_length_b                   14.337(3)
_cell_length_c                   10.958(2)
_cell_measurement_reflns_used    2082
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      75.8420
_cell_measurement_theta_min      4.4460
_cell_volume                     2134.2(8)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
XP (Bruker, 1998)
;
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS7 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 10.2576
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Xcalibur Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9283
_diffrn_reflns_theta_full        76.04
_diffrn_reflns_theta_max         76.04
_diffrn_reflns_theta_min         4.48
_exptl_absorpt_coefficient_mu    1.739
_exptl_absorpt_correction_T_max  0.4341
_exptl_absorpt_correction_T_min  0.3708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizmatic
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.199
_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     261
_refine_ls_number_reflns         4347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0678P)^2^+0.2438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1422
_reflns_number_gt                2990
_reflns_number_total             4347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            vm4042sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2134.1(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1552479
_cod_database_fobs_code          1552479