EGFR/HER-2 Inhibitors： Synthesis, Biological Evaluation, 3D − QSAR Analysis of Dihydropyridin Containing Thiazolinone Derivatives
Ren, Yu-Jia; Wang, Zhong-Chang; Zhang, Xin; Qiu, Han-Yue; Wang, Peng-Fei; Jiang, Ai-Qin; Zhu, Hai-Liang; RSC Adv.  (2015) –; doi:10.1039/C4RA10606G

data_7219359
_publ_section_title
;
 EGFR/HER-2 Inhibitors&#xFF1A; Synthesis, Biological Evaluation, 3D
 &#x2212; QSAR Analysis of Dihydropyridin Containing Thiazolinone
 Derivatives
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA10606G
_journal_year                    2015
_chemical_formula_sum            'C17 H14 N4 O S'
_chemical_formula_weight         322.39
_space_group_IT_number           2
_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
;
2014-10-21 deposited with the CCDC.
2015-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                99.637(5)
_cell_angle_beta                 96.381(5)
_cell_angle_gamma                99.610(5)
_cell_formula_units_Z            2
_cell_length_a                   7.7819(12)
_cell_length_b                   10.0431(17)
_cell_length_c                   10.0631(15)
_cell_measurement_temperature    273(2)
_cell_volume                     756.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8193
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.788
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             380
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0530P)^2^+0.1801P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                2532
_reflns_number_total             3371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra10606g2.cif
_cod_data_source_block           mo_nj_ryj_0m
_cod_database_code               7219359