Structure and cytotoxic properties of 1-hydroxy-5-methyl-7-phenylpyrido[3,4-<i>d</i>]pyridazin-4(3<i>H</i>)-one and its mono- and disubstituted ethyl acetates
Wójcicka, Anna; Becan, Lilianna; Rembiałkowska, Nina; Pyra, Anna; Bryndal, Iwona; Acta Crystallographica Section C 78 (2022) 559–569; doi:10.1107/S2053229622009202

data_2022673
_publ_section_title
;
 Structure and cytotoxic properties of
 1-hydroxy-5-methyl-7-phenylpyrido[3,4-<i>d</i>]pyridazin-4(3<i>H</i>)-one
 and its mono- and disubstituted ethyl acetates
;
_journal_coeditor_code           QF3056
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              559
_journal_page_last               569
_journal_paper_doi               10.1107/S2053229622009202
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C18 H17 N3 O4'
_chemical_formula_moiety         'C18 H17 N3 O4'
_chemical_formula_sum            'C18 H17 N3 O4'
_chemical_formula_weight         339.34
_chemical_name_systematic
;Ethyl
[1-(2-ethoxy-2-oxoethoxy)-5-methyl-4-oxo-7-phenyl-3,4-dihydropyrido[3,4-<i>d</i>]pyridazin-3-yl]acetate
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 92.3150(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4344(3)
_cell_length_b                   13.0800(3)
_cell_length_c                   7.01920(10)
_cell_measurement_reflns_used    1548
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.8
_cell_measurement_theta_min      2.5
_cell_volume                     1599.37(5)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2014)
;
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;
PLATON (Spek, 2020)
;
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;
SHELXL2018 (Sheldrick, 2015)
;
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;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'four-circle diffractometer'
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'Rigaku XtaLAB Synergy DW system with a HyPix-Arc 150 detector'
_diffrn_measurement_method       '\f scans'
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_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            15272
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_diffrn_reflns_theta_max         75.656
_diffrn_reflns_theta_min         2.536
_diffrn_source                   'Rotating-anode X-ray tube'
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_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2020)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
_exptl_crystal_F_000             712
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_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
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_refine_diff_density_min         -0.202
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0533P)^2^+0.7835P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1232
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_reflns_threshold_expression     'I > 2\s(I)'
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'Adding full bibliography for 2022672--2022674.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
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_shelx_estimated_absorpt_t_min   0.870
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