Cytotoxic alkaloids from the twigs and leaves of <i>Cephalotaxus sinensis</i>.
Zhang, Fuxin; Yang, Tao; Yang, Kailing; Zhou, Ruixi; Zhang, Yu; Chen, Wenwen; Liu, Zhetong; Zhan, Guanqun; Guo, Zengjun; Organic & biomolecular chemistry 21 (2022) 169–178; doi:10.1039/d2ob01980a

data_7159019
_publ_section_title
;
 Cytotoxic alkaloids from the twigs and leaves of <i>Cephalotaxus
 sinensis</i>.
;
_journal_issue                   1
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              169
_journal_page_last               178
_journal_paper_doi               10.1039/d2ob01980a
_journal_volume                  21
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_sum            'C18 H21 N O5'
_chemical_formula_weight         331.36
_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-2018/3
_audit_update_record
;
2022-10-19 deposited with the CCDC.	2022-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.0760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.6976(4)
_cell_length_b                   10.7016(6)
_cell_length_c                   11.0783(6)
_cell_measurement_reflns_used    9424
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      72.24
_cell_measurement_theta_min      5.76
_cell_volume                     792.03(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker PhotonIII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30485
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         72.294
_diffrn_reflns_theta_min         5.762
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
; 
 Flack x determined using 2112 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         4610
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0690P)^2^+0.0482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0925
_reflns_Friedel_coverage         0.866
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.947
_reflns_number_gt                4586
_reflns_number_total             4610
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ob01980a2.cif
_cod_data_source_block           211211c_0m
_cod_depositor_comments
'Adding full bibliography for 7159015--7159021.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7159019
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.856
_shelx_estimated_absorpt_t_max   0.939
_shelx_res_checksum              46039