Design, synthesis and anticancer activities of novel otobain derivatives.
Li, Zhongzhou; Su, Hui; Yu, Weiwei; Li, Xinjun; Cheng, Hao; Liu, Mingyao; Pang, Xiufeng; Zou, Xinzhuo; Organic & biomolecular chemistry 14 (2015) 277–287; doi:10.1039/c5ob02176f

data_7154804
_publ_section_title
;
 Design, synthesis and anticancer activities of novel otobain derivatives.
;
_journal_issue                   1
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              277
_journal_page_last               287
_journal_paper_doi               10.1039/c5ob02176f
_journal_volume                  14
_journal_year                    2015
_chemical_formula_sum            'C22 H18 O8'
_chemical_formula_weight         410.36
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_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-08 deposited with the CCDC.
2015-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                81.308(2)
_cell_angle_beta                 68.130(2)
_cell_angle_gamma                68.113(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4301(6)
_cell_length_b                   9.8683(6)
_cell_length_c                   11.5227(8)
_cell_measurement_temperature    173(2)
_cell_volume                     923.30(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10831
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.9854
_exptl_absorpt_correction_T_min  0.9475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0527
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+0.4995P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                2606
_reflns_number_total             3228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ob02176f2.cif
_cod_data_source_block           z
_cod_depositor_comments
'Adding full bibliography for 7154804--7154805.cif.'
_cod_original_cell_volume        923.30(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7154804