Investigation of noncovalent interactions in organofluorine compounds with C–F bonds in different electronic environments
Das, Prantika; Bhandary, Subhrajyoti; Mathew, Dona; Dutta, Arnab; Dhabhai, Kanu Priya; Seth, Saikat Kumar; Chopra, Deepak; CrystEngComm 28 (2026) 1494–1507; doi:10.1039/D5CE00838G

data_7251495
_publ_section_title
;
 Investigation of noncovalent interactions in organofluorine compounds
 with C--F bonds in different electronic environments
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1494
_journal_page_last               1507
_journal_paper_doi               10.1039/D5CE00838G
_journal_volume                  28
_journal_year                    2026
_chemical_formula_sum            'C10 H11 F2 N O'
_chemical_formula_weight         199.20
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-08-28 deposited with the CCDC.	2025-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                81.822(9)
_cell_angle_beta                 80.772(9)
_cell_angle_gamma                74.442(9)
_cell_formula_units_Z            2
_cell_length_a                   5.1799(14)
_cell_length_b                   9.618(3)
_cell_length_c                   10.442(3)
_cell_measurement_reflns_used    3924
_cell_measurement_temperature    94(2)
_cell_measurement_theta_max      26.84
_cell_measurement_theta_min      2.81
_cell_volume                     492.0(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      94(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16517
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.357
_diffrn_reflns_theta_min         2.210
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1186 before and 0.0557 after correction.
The Ratio of minimum to maximum transmission is 0.9340.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       plate
_exptl_crystal_F_000             208
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2947
_refine_ls_number_restraints     178
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0548
_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^)+(0.0638P)^2^+0.0679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1400
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1714
_reflns_number_total             2947
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00838g2.cif
_cod_data_source_block           3_Form_II
_cod_depositor_comments
'Adding full bibliography for 7251494--7251497.cif.'
_cod_original_cell_volume        491.9(2)
_cod_database_code               7251495
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.993
_shelx_estimated_absorpt_t_min   0.983
_shelx_res_checksum              45304