Weak intermolecular interactions in a series of biologically active 4'-methylthio-<i>trans</i>-stilbenes
Grześkiewicz, Anita M.; Stefański, Tomasz; Dutkiewicz, Zbigniew; Kubicki, Maciej; Acta Crystallographica Section C 78 (2022) –; doi:10.1107/S2053229622000420

data_2022521
_publ_section_title
;
 Weak intermolecular interactions in a series of biologically active
 4'-methylthio-<i>trans</i>-stilbenes
;
_journal_coeditor_code           WP3023
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229622000420
_journal_volume                  78
_journal_year                    2022
_chemical_formula_moiety         'C17 H18 O2 S'
_chemical_formula_sum            'C17 H18 O2 S'
_chemical_formula_weight         286.37
_chemical_name_common
;
2,5-Dimethoxy-4'-methylsulfanyl-<i>trans</i>-stilbene
;
_chemical_name_systematic
;
1-[(<i>E</i>)-2-(2,5-Diethoxyphenyl)ethenyl]-4-(methylsulfanyl)benzene
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4026(2)
_cell_length_b                   10.90882(15)
_cell_length_c                   7.37881(9)
_cell_measurement_reflns_used    21992
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      52.4600
_cell_measurement_theta_min      3.4970
_cell_volume                     1481.30(3)
_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
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
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SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0(10)
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku OD Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         2.896
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98264
_exptl_absorpt_correction_type   multi-scan
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;
(CrysAlis PRO; Rigaku OD, 2021)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.117
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 550 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.007(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3587
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0217
_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^)+(0.0405P)^2^+0.1865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0596
_reflns_number_gt                3533
_reflns_number_total             3587
_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_hkl_checksum              23932
_shelx_res_checksum              56384
_shelxl_version_number           .2013
_cod_database_fobs_code 2022521