Crystal structure and Hirshfeld surface analysis of ethyl (3<i>E</i>)-5-(4-fluorophenyl)3-{[(4-methoxyphenyl)formamido]imino}-7-methyl-2<i>H</i>,3<i>H</i>,5<i>H</i>-[1,3]thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate 0.25-hydrate
Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Alfayomy, Abdallah M.; Ragab, Fatma A. F.; Abd ul-Malik, Mokhtar A.; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022006041

data_2244141
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of ethyl
 (3<i>E</i>)-5-(4-fluorophenyl)3-{[(4-methoxyphenyl)formamido]imino}-7-methyl-2<i>H</i>,3<i>H</i>,5<i>H</i>-[1,3]thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate
 0.25-hydrate
;
_journal_coeditor_code           WM5648
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022006041
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C24 H23 F N4 O4 S, 0.25H2 O'
_chemical_formula_moiety         'C24 H23 F N4 O4 S, 0.25(H2 O)'
_chemical_formula_sum            'C24 H23.5 F N4 O4.25 S'
_chemical_formula_weight         487.032
_chemical_name_systematic
;Ethyl
(3<i>E</i>)-5-(4-fluorophenyl)3-{[(4-methoxyphenyl)formamido]imino}-7-methyl-2<i>H</i>,3<i>H</i>,5<i>H</i>-[1,3]thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate 0.25-hydrate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 109.9410(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4316(3)
_cell_length_b                   10.8518(2)
_cell_length_c                   15.5940(3)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.4266
_cell_measurement_theta_min      3.2576
_cell_volume                     2295.74(8)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17597
_diffrn_reflns_theta_full        69.000
_diffrn_reflns_theta_max         74.419
_diffrn_reflns_theta_min         3.258
_diffrn_source                   'INCOATEC I\mS micro--focus source'
_exptl_absorpt_coefficient_mu    1.677
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.556
_refine_ls_extinction_coef       0.00229(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL-2018/1</i> (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         4576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0389P)^2^+1.1637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                4142
_reflns_number_total             4576
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5648sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2244141
_shelx_estimated_absorpt_t_min   0.791
_shelx_estimated_absorpt_t_max   0.837
_shelx_hkl_checksum              95818
_shelx_res_checksum              45690
_cod_database_fobs_code 2244141