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_2022525
_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_iupac          'C18 H20 O3 S'
_chemical_formula_moiety         'C18 H20 O3 S'
_chemical_formula_sum            'C18 H20 O3 S'
_chemical_formula_weight         316.40
_chemical_name_common
;
3,4,5-Trimethoxy-4'-methylsulfanyl-<i>trans</i>-stilbene
;
_chemical_name_systematic
;
1-[(<i>E</i>)-2-(3,4,5-Trimethoxyphenyl)ethenyl]-4-(methylsulfanyl)benzene
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
_cell_angle_beta                 93.094(4)
_cell_angle_gamma                90
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_cell_length_b                   7.2754(3)
_cell_length_c                   40.2818(19)
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_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
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Mercury (Macrae <i>et al.</i>,  2020)
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SHELXL2014 (Sheldrick, 2015b)
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SHELXL2014 (Sheldrick, 2015b)
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SHELXT2014 (Sheldrick, 2015a)
;
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_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -54
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_diffrn_reflns_theta_min         2.977
_diffrn_source                   'fine-focus sealed X-ray tube'
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;
(CrysAlis PRO; Rigaku OD, 2021)
;
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_exptl_crystal_size_min          0.07
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_refine_ls_number_reflns         7403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0424P)^2^+1.4658P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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