Design, synthesis, antifungal activity and 3D-QSAR study of novel pyrazole carboxamide and niacinamide derivatives containing benzimidazole moiety
Si, Wei-Jie; Wang, Xiao-Bin; Chen, Min; Wang, Meng-Qi; Lu, Ai-Min; Yang, Chun-Long; New Journal of Chemistry 43 (2019) 3000–; doi:10.1039/C8NJ05150J

data_7058074
_publ_section_title
;
 Design, synthesis, antifungal activity and 3D-QSAR study of novel
 pyrazole carboxamide and niacinamide derivatives containing benzimidazole
 moiety
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3000
_journal_paper_doi               10.1039/C8NJ05150J
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C19 H16 Cl N5 O'
_chemical_formula_sum            'C19 H16 Cl N5 O'
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_audit_update_record
;
2018-09-01 deposited with the CCDC.
2019-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_diffrn_ambient_temperature      100.00(10)
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_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+0.6788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
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_reflns_number_total             3489
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments          'Adding full bibliography for 7058074.cif.'
_cod_database_code               7058074
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.969
_shelx_estimated_absorpt_t_max   0.974
_oxdiff_exptl_absorpt_empirical_full_min 0.803
_oxdiff_exptl_absorpt_empirical_full_max 1.304
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_shelx_res_checksum              20630
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