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_7239830
_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            'C36 H47 N3 O9'
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                 90
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_cell_measurement_theta_min      32.06
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
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_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker Kappa Apex Duo'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0360
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_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.942
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_diffrn_reflns_point_group_measured_fraction_full 0.907
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_diffrn_reflns_theta_max         58.926
_diffrn_reflns_theta_min         3.461
_exptl_absorpt_coefficient_mu    0.709
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       BLOCK
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_refine_diff_density_max         0.274
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details
;
 Flack x determined using 1862 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4789
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.290
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0676P)^2^+0.5836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1166
_reflns_Friedel_coverage         0.701
_reflns_Friedel_fraction_full    0.861
_reflns_Friedel_fraction_max     0.861
_reflns_number_gt                4668
_reflns_number_total             4789
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra09113k2.cif
_cod_data_source_block           cu_20181106znz_0m_a
_cod_depositor_comments
'Adding full bibliography for 7239829--7239830.cif.'
_cod_database_code               7239830
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