Crystal structure and Hirshfeld-surface analysis of 1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
Mohan Kumar, Thaluru M.; Bhaskar, Besagarahally L.; Bhavya, Papegowda; Divakara, Thayamma R.; Shankara Prasad, Holehundi J.; Yathirajan, Hemmige S.; Parkin, Sean; Acta Crystallographica Section E Crystallographic Communications 81 (2025) –; doi:10.1107/S2056989025004189

data_2023497
_publ_section_title
;
 Crystal structure and Hirshfeld-surface analysis of
 1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
;
_journal_coeditor_code           NX2025
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025004189
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C11 H11 F O S2'
_chemical_formula_moiety         'C11 H11 F O S2'
_chemical_formula_sum            'C11 H11 F O S2'
_chemical_formula_weight         242.32
_chemical_name_systematic
;
1-(4-Fluorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-2019/3 and CIFFIX'
_cell_angle_alpha                74.633(2)
_cell_angle_beta                 83.237(2)
_cell_angle_gamma                73.008(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6956(3)
_cell_length_b                   8.6895(4)
_cell_length_c                   8.9468(4)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.52
_cell_volume                     551.18(4)
_computing_cell_refinement
;
<i>APEX5</i> (Bruker, 2023)
;
_computing_data_collection
;
<i>APEX5</i> (Bruker, 2023)
;
_computing_data_reduction
;
<i>APEX5</i> (Bruker, 2023)
;
_computing_molecular_graphics
;
<i>XP</i> in <i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_publication_material
;
<i>SHELX</i> (Sheldrick, 2008) and <i>publCIF</i> (Westrip,
2010)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker D8 Venture dual source'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15392
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_min         2.363
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al</i>., 2015)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0247
_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^)+(0.0239P)^2^+0.2301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                2343
_reflns_number_total             2490
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nx2025.cif
_cod_data_source_block           I
_cod_database_code               2023497
_shelx_estimated_absorpt_t_min   0.897
_shelx_estimated_absorpt_t_max   0.929
_shelx_hkl_checksum              46882
_shelx_res_checksum              81438