Molecular and crystal structure of 2,5-bis[(4-fluorophenyl)iminomethyl]furan
Lauer, Moira K.; Balaich, Gary J.; Iacono, Scott T.; Weeks, Nathan J.; Acta Crystallographica Section E Crystallographic Communications 81 (2025) –; doi:10.1107/S2056989025005006

data_2023539
_publ_section_title
;
 Molecular and crystal structure of
 2,5-bis[(4-fluorophenyl)iminomethyl]furan
;
_journal_coeditor_code           WM5760
_journal_issue                   7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025005006
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C18 H12 F2 N2 O'
_chemical_formula_moiety         'C18 H12 F2 N2 O'
_chemical_formula_sum            'C18 H12 F2 N2 O'
_chemical_formula_weight         310.30
_chemical_name_systematic
;
2,5-Bis[(4-fluorophenyl)iminomethyl]furan
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_cell_angle_alpha                90
_cell_angle_beta                 95.5021(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.9033(3)
_cell_length_b                   6.02694(5)
_cell_length_c                   7.14998(6)
_cell_measurement_reflns_used    10588
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      68.7750
_cell_measurement_theta_min      2.7020
_cell_volume                     1411.35(2)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0(2)
_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 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_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  0.0280
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            13137
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.884
_diffrn_reflns_theta_min         2.698
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            'clear greenish yellow'
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.168
_refine_ls_extinction_coef       0.00100(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2019/2 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0395P)^2^+1.1690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                1252
_reflns_number_total             1312
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5760.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2023539
_shelx_estimated_absorpt_t_min   0.831
_shelx_estimated_absorpt_t_max   0.936