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_2022674
_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          'C22 H23 N3 O6'
_chemical_formula_moiety         'C22 H23 N3 O6'
_chemical_formula_sum            'C22 H23 N3 O6'
_chemical_formula_weight         425.43
_chemical_name_systematic
;Ethyl
[(5-methyl-4-oxo-7-phenyl-3,4-dihydropyrido[3,4-<i>d</i>]pyridazin-1-yl)oxy]acetate
;
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                92.24(2)
_cell_angle_beta                 106.06(3)
_cell_angle_gamma                109.46(3)
_cell_formula_units_Z            2
_cell_length_a                   8.679(2)
_cell_length_b                   8.751(2)
_cell_length_c                   15.137(4)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.4
_cell_measurement_theta_min      3.1
_cell_volume                     1030.7(5)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
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;
DIAMOND (Brandenburg & Putz, 2014)
;
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PLATON (Spek, 2020)
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;
SHELXL2018 (Sheldrick, 2015)
;
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;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Rigaku Xcalibur Onyx'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_R_equivalents  0.0681
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_diffrn_reflns_limit_l_min       -17
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_diffrn_source                   'fine-focus sealed X-ray tube'
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;
(CrysAlis PRO; Rigaku OD, 2015)
;
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_exptl_crystal_size_mid          0.030
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015)
;
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_refine_ls_number_reflns         4142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1030
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_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^)+(0.0630P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.1650
_reflns_number_gt                2089
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_reflns_threshold_expression     'I > 2\s(I)'
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'Adding full bibliography for 2022672--2022674.cif.'
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