Synthesis and antifungal activity of 1,2,3-triazole phenylhydrazone derivatives.
Dai, Zhi-Cheng; Chen, Yong-Fei; Zhang, Mao; Li, Sheng-Kun; Yang, Ting-Ting; Shen, Li; Wang, Jian-Xin; Qian, Shao-Song; Zhu, Hai-Liang; Ye, Yong-Hao; Organic & biomolecular chemistry 13 (2015) 477–486; doi:10.1039/c4ob01758g

data_7154158
_publ_section_title
;
 Synthesis and antifungal activity of 1,2,3-triazole phenylhydrazone
 derivatives.
;
_journal_issue                   2
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              477
_journal_page_last               486
_journal_paper_doi               10.1039/c4ob01758g
_journal_volume                  13
_journal_year                    2015
_chemical_formula_sum            'C15 H11 Cl2 N5'
_chemical_formula_weight         332.19
_space_group_IT_number           19
_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                   6.5036(6)
_cell_length_b                   12.9729(11)
_cell_length_c                   17.9702(16)
_cell_measurement_temperature    291(2)
_cell_volume                     1516.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14543
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_T_max  0.9112
_exptl_absorpt_correction_T_min  0.8889
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.04(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0453P)^2^+0.4338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                2406
_reflns_number_total             2720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ob01758g1.cif
_cod_data_source_block           dzc11
_cod_depositor_comments          'Adding full bibliography for 7154158.cif.'
_cod_database_code               7154158