Synthesis of an antifungal 1,2,4-triazole drug and establishment of a drug delivery system based on zeolitic imidazolate frameworks
Jiao, Shulin; Li, Yao-Jia; Gao, Zhiguo; Chen, Ruicheng; Wang, Yan; Zou, Zhihong; New Journal of Chemistry 43 (2019) 18823–18831; doi:10.1039/C9NJ04432A

data_7058963
_publ_section_title
;
 Synthesis of an antifungal 1,2,4-triazole drug and establishment of a
 drug delivery system based on zeolitic imidazolate frameworks
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18823
_journal_page_last               18831
_journal_paper_doi               10.1039/C9NJ04432A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C23 H16 F3 N3 O4'
_chemical_formula_weight         455.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-12-16 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.898(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9040(14)
_cell_length_b                   29.488(5)
_cell_length_c                   9.471(2)
_cell_measurement_reflns_used    1081
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.2150
_cell_measurement_theta_min      2.6100
_cell_volume                     2142.8(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1030
_diffrn_reflns_av_unetI/netI     0.1483
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15944
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.320
_exptl_absorpt_coefficient_mu    0.115
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       Needlelike
_exptl_crystal_F_000             936
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.2346
_refine_ls_R_factor_gt           0.1234
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1477P)^2^+1.8917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2943
_refine_ls_wR_factor_ref         0.3407
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2335
_reflns_number_total             4866
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj04432a2.cif
_cod_data_source_block           1
_cod_original_cell_volume        2142.9(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7058963
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              99202