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_2022519
_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          'C16 H16 O S'
_chemical_formula_moiety         'C16 H16 O S'
_chemical_formula_sum            'C16 H16 O S'
_chemical_formula_weight         256.35
_chemical_name_common
;
3-Methoxy-4'-methylsulfanyl-<i>trans</i>-stilbene
;
_chemical_name_systematic
;
1-[(<i>E</i>)-2-(3-Methoxyphenyl)ethenyl]-4-(methylsulfanyl)benzene
;
_space_group_crystal_system      orthorhombic
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_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.1311(3)
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_cell_length_c                   28.400(3)
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;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2021)
;
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CrysAlis PRO (Rigaku OD, 2021)
;
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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_measurement_device       'four-circle diffractometer'
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_diffrn_reflns_theta_max         28.207
_diffrn_reflns_theta_min         2.869
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.228
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_exptl_absorpt_correction_T_min  0.95119
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;
(CrysAlis PRO; Rigaku OD, 2021)
;
_exptl_crystal_colour            colourless
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;
Flack <i>x</i> determined using 550 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.02(8)
_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0143P)^2^+0.5123P] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.0985
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