Synthesis, crystal structure and Hirshfeld surface analysis of 3-(4-fluorophenyl)-2-formyl-7-methylimidazo[1,2-a]pyridin-1-ium chloride monohydrate
Guseinov, Firudin I.; Ovsyannikov, Viacheslav O.; Sokolovskiy, Pavel V.; Sebyakin, Yurii L.; Samigullina, Aida I.; Akkurt, Mehmet; Çelikesir, Sevim Türktekin; Bhattarai, Ajaya; Acta Crystallographica Section E Crystallographic Communications 79 (2023) –; doi:10.1107/S2056989023007272

data_2022859
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of
 3-(4-fluorophenyl)-2-formyl-7-methylimidazo[1,2-a]pyridin-1-ium chloride
 monohydrate
;
_journal_coeditor_code           JY2034
_journal_issue                   10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989023007272
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C15 H12 F N2 O +, Cl -, H2 O'
_chemical_formula_moiety         'C15 H12 F N2 O +, Cl -, H2 O'
_chemical_formula_sum            'C15 H14 Cl F N2 O2'
_chemical_formula_weight         308.73
_chemical_name_systematic
;
3-(4-Fluorophenyl)-2-formyl-7-methylimidazo[1,2-<i>a</i>]pyridin-1-ium chloride
monohydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_cell_angle_alpha                74.0382(12)
_cell_angle_beta                 73.7634(14)
_cell_angle_gamma                72.7034(13)
_cell_formula_units_Z            2
_cell_length_a                   7.45681(13)
_cell_length_b                   8.41737(10)
_cell_length_c                   12.8928(2)
_cell_measurement_reflns_used    11896
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      77.3040
_cell_measurement_theta_min      3.6430
_cell_volume                     725.40(2)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2019 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy Dualflex diffractometer with a HyPix detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15845
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.870
_diffrn_reflns_theta_min         3.652
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.495
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.404
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2023)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+0.4038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                3033
_reflns_number_total             3082
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jy2034sup1.cif
_cod_data_source_block           I
_cod_database_code               2022859
_shelx_estimated_absorpt_t_min   0.493
_shelx_estimated_absorpt_t_max   0.706
_shelx_hkl_checksum              29193
_shelx_res_checksum              57772
_cod_database_fobs_code 2022859