Alopecuroides A–E, Matrine-Type Alkaloid Dimers from the Aerial Parts of Sophora alopecuroides
Fan, Chun-Lin; Zhang, Yu-Bo; Chen, Ye; Xie, Pei; Wang, Guo-Cai; Tian, Hai-Yan; Li, Yao-Lan; Huang, Xiao-Jun; Zhang, Xiao-Qi; Li, Zhi-Yong; Liu, Jun-Shan; Ye, Wen-Cai; Chen, Wei-Min; Journal of Natural Products  (2019) –; doi:10.1021/acs.jnatprod.8b01081

data_1552943
_publ_section_title
;
 Alopecuroides A--E, Matrine-Type Alkaloid Dimers from the Aerial Parts of
 Sophora alopecuroides
;
_journal_name_full               'Journal of Natural Products'
_journal_paper_doi               10.1021/acs.jnatprod.8b01081
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_sum            'C32 H47 N5 O4'
_chemical_formula_weight         565.74
_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   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.5223(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.24073(9)
_cell_length_b                   13.46168(14)
_cell_length_c                   12.86894(14)
_cell_measurement_reflns_used    11492
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.4790
_cell_measurement_theta_min      4.7370
_cell_volume                     1423.16(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13450
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.584
_diffrn_reflns_theta_min         4.762
_exptl_absorpt_coefficient_mu    0.701
_exptl_crystal_colour            'clear light colourless '
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
;
 Flack x determined using 2505 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5560
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0600P)^2^+0.3409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1017
_reflns_Friedel_coverage         0.878
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.949
_reflns_number_gt                5499
_reflns_number_total             5560
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            SA-95-10.cif
_cod_data_source_block           sa-95-10
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1552943
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              24832
_shelx_hkl_checksum              50036