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_1552945
_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            'C31 H48 N4 O3'
_chemical_formula_weight         524.73
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                101.9820(10)
_cell_angle_beta                 95.2170(10)
_cell_angle_gamma                96.5520(10)
_cell_formula_units_Z            1
_cell_length_a                   8.43470(10)
_cell_length_b                   8.69340(10)
_cell_length_c                   9.80060(10)
_cell_measurement_reflns_used    44654
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.4650
_cell_measurement_theta_min      4.6340
_cell_volume                     693.518(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 5.2684
_diffrn_measured_fraction_theta_full 0.999
_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  0.0499
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            49617
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.617
_diffrn_reflns_theta_min         4.645
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62443
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless '
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       block
_exptl_crystal_F_000             286
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.473
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details
;
 Flack x determined using 2387 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5184
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0617
_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^)+(0.1191P)^2^+0.3928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1657
_reflns_Friedel_coverage         0.865
_reflns_Friedel_fraction_full    0.891
_reflns_Friedel_fraction_max     0.855
_reflns_number_gt                5175
_reflns_number_total             5184
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            42-3.cif
_cod_data_source_block           42-3
_cod_database_code               1552945
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              54767
_shelx_hkl_checksum              28320