Interplay of weak noncovalent interactions in alkoxybenzylidene derivatives of benzohydrazide and acetohydrazide: a combined experimental and theoretical investigation and lipoxygenase inhibition (LOX) studies
Ahmed, Muhammad Naeem; Arif, Muneeba; Andleeb, Hina; Ali Shah, Syed Wadood; Arshad, Ifzan; Tahir, Muhammad Nawaz; Rocha, Mariana; Gil, Diego M.; CrystEngComm 23 (2021) 955–971; doi:10.1039/D0CE01402H

data_7241775
_publ_section_title
;
 Interplay of weak noncovalent interactions in alkoxybenzylidene
 derivatives of benzohydrazide and acetohydrazide: a combined experimental
 and theoretical investigation and lipoxygenase inhibition (LOX) studies
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              955
_journal_page_last               971
_journal_paper_doi               10.1039/D0CE01402H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_iupac          'C24 H32 N2 O2'
_chemical_formula_moiety         'C24 H32 N2 O2'
_chemical_formula_sum            'C24 H32 N2 O2'
_chemical_formula_weight         380.51
_chemical_name_systematic
;
(E)-N'-(4-(?nyloxy)benzylidene)-2-phenylacetohydrazide
;
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
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_audit_update_record
;
2020-11-11 deposited with the CCDC.	2020-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
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'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
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;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
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_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_k_min       -20
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            'light yellow'
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_exptl_crystal_description       rod
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.14
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       0.0067(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
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_refine_ls_number_reflns         2195
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_refine_ls_restrained_S_all      0.981
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_refine_ls_R_factor_gt           0.0542
_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^)+(0.0429P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1303
_reflns_Friedel_coverage         0.850
_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                1090
_reflns_number_total             2195
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d0ce01402h2.cif
_cod_data_source_block           MHA14AJK
_cod_depositor_comments
'Adding full bibliography for 7241774--7241775.cif.'
_cod_database_code               7241775
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.960
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              42755