Synthesis of cucurbitacin IIa derivatives with apoptosis-inducing capabilities in human cancer cells
Yu, Kun; Yang, Xinmei; Li, Ying; Cui, Xue; Liu, Bo; Yao, Qingqiang; RSC Advances 10 (2020) 3872–3881; doi:10.1039/C9RA09113K

data_7239829
_publ_section_title
;
 Synthesis of cucurbitacin IIa derivatives with apoptosis-inducing
 capabilities in human cancer cells
;
_journal_issue                   7
_journal_name_full               'RSC Advances'
_journal_page_first              3872
_journal_page_last               3881
_journal_paper_doi               10.1039/C9RA09113K
_journal_volume                  10
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_sum            'C30 H43 N O8'
_chemical_formula_weight         545.65
_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
;
2019-09-06 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.525(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5713(6)
_cell_length_b                   31.375(2)
_cell_length_c                   11.2567(8)
_cell_measurement_reflns_used    9120
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.02
_cell_measurement_theta_min      2.45
_cell_volume                     2916.8(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            58880
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        52.999
_diffrn_reflns_theta_max         52.999
_diffrn_reflns_theta_min         2.450
_exptl_absorpt_coefficient_mu    0.466
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
;
 Flack x determined using 4496 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.18(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         10226
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0588P)^2^+0.3215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0931
_reflns_Friedel_coverage         0.954
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                9701
_reflns_number_total             10226
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra09113k2.cif
_cod_data_source_block           20181105ZH_ZNZ_9285_YK03038A_0_a
_cod_depositor_comments
'Adding full bibliography for 7239829--7239830.cif.'
_cod_original_cell_volume        2916.8(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7239829
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.904
_shelx_estimated_absorpt_t_max   0.929
_shelx_res_checksum              78447