Synthesis and potential antineoplastic activity of dehydroabietylamine imidazole derivatives.
Zhao, Fengyi; Lu, Wen; Su, Fan; Xu, Li; Jiang, Dong; Sun, Xu; Shi, Jiuzhou; Zhou, Mengyi; Lin, Feng; Cao, Fuliang; MedChemComm 9 (2018) 2091–2099; doi:10.1039/c8md00487k

data_7122579
_publ_section_title
;
 Synthesis and potential antineoplastic activity of dehydroabietylamine
 imidazole derivatives.
;
_journal_issue                   12
_journal_name_full               MedChemComm
_journal_page_first              2091
_journal_page_last               2099
_journal_paper_doi               10.1039/c8md00487k
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C H N O'
_chemical_formula_weight         43.03
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-06 deposited with the CCDC.
2018-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.467(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            42
_cell_length_a                   6.9872(5)
_cell_length_b                   15.5151(10)
_cell_length_c                   19.4250(13)
_cell_measurement_temperature    136(2)
_cell_volume                     2082.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      136(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21119
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.130
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             924
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.5(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7187
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0636P)^2^+0.4991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                6000
_reflns_number_total             7187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8md00487k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7122579--7122580.cif.'
_cod_database_code               7122579