Design and synthesis of novel C14-hydroxyl substituted triptolide derivatives as potential selective antitumor agents.
Li, Zheng; Zhou, Zhao-Li; Miao, Ze-Hong; Lin, Li-Ping; Feng, Hui-Jin; Tong, Lin-Jiang; Ding, Jian; Li, Yuan-Chao; Journal of medicinal chemistry 52 (2009) 5115–5123; doi:10.1021/jm900342g

data_1503669
_publ_section_title
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 Design and synthesis of novel C14-hydroxyl substituted triptolide
 derivatives as potential selective antitumor agents.
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_journal_issue                   16
_journal_name_full               'Journal of medicinal chemistry'
_journal_page_first              5115
_journal_page_last               5123
_journal_paper_doi               10.1021/jm900342g
_journal_volume                  52
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_sum            'C21 H24 O8 S'
_chemical_formula_weight         436.46
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8274(8)
_cell_length_b                   11.5318(9)
_cell_length_c                   17.6885(15)
_cell_measurement_reflns_used    4753
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55.175
_cell_measurement_theta_min      4.742
_cell_volume                     2004.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12033
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_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7842
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.472
_exptl_crystal_size_mid          0.405
_exptl_crystal_size_min          0.336
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_refine_diff_density_min         -0.294
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4542
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_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                3883
_reflns_number_total             4542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jm900342g_si_003.cif
_cod_data_source_block           cd27400
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               1503669