Peganumine B-I and two enantiomers, new alkaloids from the seeds of Peganum harmala Linn and its potential cytotoxicity and cholinesterases inhibitory activities
Yang, Yadi; Cheng, Xuemei; Liu, Wei; Han, Zhu-zhen; Chou, Guixin; Wang, Ying; Sun, Duxin; Wang, Zhengtao; Wang, Changhong; RSC Adv.  (2016) –; doi:10.1039/C6RA00086J

data_7224039
_publ_section_title
;
 Peganumine B-I and two enantiomers, new alkaloids from the seeds of
 Peganum harmala Linn and its potential cytotoxicity and cholinesterases
 inhibitory activities
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA00086J
_journal_year                    2016
_chemical_formula_sum            'C15 H17 N3 O4'
_chemical_formula_weight         303.32
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-04-19 deposited with the CCDC.
2016-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.73
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7205(2)
_cell_length_b                   11.74740(10)
_cell_length_c                   11.46760(10)
_cell_measurement_reflns_used    7922
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      68.91
_cell_measurement_theta_min      4.33
_cell_volume                     1375.61(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11612
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.639
_diffrn_reflns_theta_min         4.330
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2496
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0810P)^2^+1.7004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1674
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2412
_reflns_number_total             2496
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra00086j2.cif
_cod_data_source_block           dm13610
_cod_original_cell_volume        1375.59(3)
_cod_database_code               7224039
_shelx_estimated_absorpt_t_min   0.806
_shelx_estimated_absorpt_t_max   0.855
_shelxl_version_number           2013-4
_shelx_res_checksum              91542