3-(4-Fluorophenyl)imidazo[1,2-a]pyridine-2-carbaldehyde
Guseinov, Firudin I.; Samigullina, Aida I.; Hökelek, Tuncer; Hamidov, Sahil Z.; Lasri, Jamal; Hasanov, Khudayar I.; Guliyeva, Narmina A.; Belay, Alebel N.; IUCrData 10 (2025) x250553–; doi:10.1107/S241431462500553X

data_1574930
_publ_section_title
;
 3-(4-Fluorophenyl)imidazo[1,2-a]pyridine-2-carbaldehyde
;
_journal_coeditor_code           HB4525
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x250553
_journal_paper_doi               10.1107/S241431462500553X
_journal_volume                  10
_journal_year                    2025
_chemical_formula_moiety         'C14 H9 F N2 O'
_chemical_formula_sum            'C14 H9 F N2 O'
_chemical_formula_weight         240.23
_chemical_name_systematic
;
3-(4-Fluorophenyl)imidazo[1,2-<i>a</i>]pyridine-2-carbaldehyde
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_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                90
_cell_angle_beta                 110.3575(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.97833(9)
_cell_length_b                   10.13609(9)
_cell_length_c                   12.85096(15)
_cell_measurement_reflns_used    10360
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      76.7980
_cell_measurement_theta_min      5.2320
_cell_volume                     1096.46(2)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 1.3 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.3 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_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  0.0231
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.964
_diffrn_reflns_theta_min         5.260
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.153
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.173
_refine_ls_extinction_coef       0.0041(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0493P)^2^+0.4295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                2221
_reflns_number_total             2296
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4525.cif
_cod_data_source_block           I
_cod_database_code               1574930
_shelx_estimated_absorpt_t_min   0.725
_shelx_estimated_absorpt_t_max   0.872
_shelx_hkl_checksum              72126
_shelx_res_checksum              98616