Crystal structure and Hirshfeld surface analysis of 2,2,2-trifluoro-1-(7-methylimidazo[1,2-<i>a</i>]pyridin-3-yl)ethan-1-one
Guseinov, Firudin I.; Kobrakov, Konstantin I.; Ugrak, Bogdan I.; Atioğlu, Zeliha; Akkurt, Mehmet; Bhattarai, Ajaya; Acta Crystallographica Section E 78 (2022) 12–17; doi:10.1107/S2056989021012676

data_2243965
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 2,2,2-trifluoro-1-(7-methylimidazo[1,2-<i>a</i>]pyridin-3-yl)ethan-1-one
;
_journal_coeditor_code           YK2161
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              12
_journal_page_last               17
_journal_paper_doi               10.1107/S2056989021012676
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C10 H7 F3 N2 O'
_chemical_formula_moiety         'C10 H7 F3 N2 O'
_chemical_formula_sum            'C10 H7 F3 N2 O'
_chemical_formula_weight         228.18
_chemical_name_systematic
;
2,2,2-Trifluoro-1-(7-methylimidazo[1,2-<i>a</i>]pyridin-3-yl)ethan-1-one
;
_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     dual
_cell_angle_alpha                102.501(2)
_cell_angle_beta                 96.764(2)
_cell_angle_gamma                91.415(2)
_cell_formula_units_Z            2
_cell_length_a                   5.43840(10)
_cell_length_b                   8.8298(2)
_cell_length_c                   10.0744(2)
_cell_measurement_reflns_used    11472
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.1370
_cell_measurement_theta_min      4.4910
_cell_volume                     468.387(17)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_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  0.0498
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14165
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.451
_diffrn_reflns_theta_min         4.532
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2021)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.263
_refine_ls_extinction_coef       0.0061(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018/3 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0617P)^2^+0.1479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                1927
_reflns_number_total             2006
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yk2161sup1.cif
_cod_data_source_block           I
_cod_database_code               2243965
_shelx_estimated_absorpt_t_min   0.829
_shelx_estimated_absorpt_t_max   0.974
_shelx_hkl_checksum              206
_shelx_res_checksum              72681
_cod_database_fobs_code 2243965