Structural and thermal properties of 3-substituted quinazolinone Schiff base conjugates
Korica, Milenko; Komar, Mario; Molnar, Maja; Nemec, Vinko; Cinčić, Dominik; Balić, Tomislav; New Journal of Chemistry 49 (2025) 3067–3077; doi:10.1039/D4NJ04028G

data_1573730
_publ_section_title
;
 Structural and thermal properties of 3-substituted quinazolinone Schiff
 base conjugates
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3067
_journal_page_last               3077
_journal_paper_doi               10.1039/D4NJ04028G
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C16 H13 N3 O3, C H4 O'
_chemical_formula_sum            'C17 H17 N3 O4'
_chemical_formula_weight         327.33
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2025-01-17 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
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_cell_measurement_temperature    294.98(11)
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_cell_volume                     1648.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
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_diffrn_ambient_temperature      294.98(11)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       10
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
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_exptl_crystal_description       needle
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_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
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_refine_diff_density_min         -0.265
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0652
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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^)+(0.0929P)^2^+0.3568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.1817
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1993
_reflns_number_total             2904
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           SB8
_cod_depositor_comments
'Adding full bibliography for 1573726--1573730.cif.'
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_cod_database_code               1573730
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              25606
_shelx_hkl_checksum              67814