Cephalotaxine-type and homoerythrina-type alkaloids with antiproliferative effects from Cephalotaxus fortunei
Zhao, Chun-Xue; Liu, Hui; Zhang, Xin; Yang, Meng-Yue; Wang, Yue-Tong; Xing, Yi-Jia; Hua, Jun-Xin; Zhang, Qin; Li, Da-Hong; Bai, Jiao; Jing, Yong-Kui; Hua, Hui-Ming; Organic & Biomolecular Chemistry  (2022) –; doi:10.1039/D2OB01242A

data_7158849
_publ_section_title
;
 Cephalotaxine-type and homoerythrina-type alkaloids with
 antiproliferative effects from Cephalotaxus fortunei
;
_journal_name_full               'Organic &amp; Biomolecular Chemistry'
_journal_paper_doi               10.1039/D2OB01242A
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_sum            'C18 H22 Cl2 N O5.5'
_chemical_formula_weight         411.26
_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   mixed
_audit_update_record
;
2022-06-14 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.257(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8810(6)
_cell_length_b                   27.687(2)
_cell_length_c                   7.9772(6)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    153.(2)
_cell_measurement_theta_max      72.9502
_cell_measurement_theta_min      3.1924
_cell_volume                     1712.8(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1260)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      153.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3447
_diffrn_reflns_theta_full        67.68
_diffrn_reflns_theta_max         74.82
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    3.727
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sevvana, M., Ruf, M., Us\'on, I., Sheldrick, G. M., and Herbst-Irmer, R. (2019)
"Non-merohedral twinning: from minerals to proteins"
Acta. Cryst. D75, 1040-1050.
doi:10.1107/S2059798319010179
;
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.790
_refine_ls_abs_structure_details
;

No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.571
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         3447
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      5.378
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.1085
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2935
_refine_ls_wR_factor_ref         0.3041
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3366
_reflns_number_total             3447
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ob01242a2.cif
_cod_data_source_block           sjs_zj_5_210829
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

2024-12-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C36 H44 Cl4 N2 O11'
_cod_original_formula_weight         822.53
_cod_original_formula_units_Z            2
_cod_database_code               7158849
_shelx_res_checksum              46738
_shelx_hkl_checksum              81751