Improving solubility and avoiding hygroscopicity of tetrahydroberberine by forming hydrochloride salts by introducing solvents: [HTHB]Cl, [HTHB]Cl·CH3OH and [HTHB]Cl·CH3COOH
Zhang, Yunan; Zhang, Dajun; Zhang, Yu; Liu, Lixin; Zhang, Xuesong; Zhang, Lei; Zhang, Yunjie; Chang, Liang; Fan, Qiushuang; Zhang, Yongbiao; Xi, Jiaming; Zhang, Qiang; New Journal of Chemistry 41 (2017) 13268–; doi:10.1039/C7NJ02423A

data_7059119
_publ_section_title
;
 Improving solubility and avoiding hygroscopicity of tetrahydroberberine
 by forming hydrochloride salts by introducing solvents: [HTHB]Cl,
 [HTHB]Cl&#x00B7;CH3OH and [HTHB]Cl&#x00B7;CH3COOH
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13268
_journal_paper_doi               10.1039/C7NJ02423A
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         '	C20 H22 N O4, C2 H4 O2, Cl'
_chemical_formula_sum            'C22 H26 Cl N O6'
_chemical_formula_weight         435.89
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-05-01 deposited with the CCDC.
2017-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.9919(19)
_cell_length_b                   7.4630(5)
_cell_length_c                   16.1702(11)
_cell_measurement_reflns_used    3732
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0060
_cell_measurement_theta_min      3.9550
_cell_volume                     4343.4(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.874
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.874
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9750
_diffrn_reflns_point_group_measured_fraction_full 0.874
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        23.996
_diffrn_reflns_theta_max         23.996
_diffrn_reflns_theta_min         3.453
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79267
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.643
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         6821
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1472
_refine_ls_R_factor_gt           0.1427
_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^)+(0.0901P)^2^+70.4680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3547
_refine_ls_wR_factor_ref         0.3563
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5503
_reflns_number_total             6821
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj02423a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7059119
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.967
_shelx_estimated_absorpt_t_max   0.973
_shelx_res_checksum              17824