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_2022520
_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          'C17 H18 O2 S'
_chemical_formula_moiety         'C17 H18 O2 S'
_chemical_formula_sum            'C17 H18 O2 S'
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_chemical_name_common
;
2,3-Dimethoxy-4'-methylsulfanyl-<i>trans</i>-stilbene
;
_chemical_name_systematic
;
1-[(<i>E</i>)-2-(2,3-Dimethoxyphenyl)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'
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_cell_angle_beta                 116.329(5)
_cell_angle_gamma                90
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_cell_length_b                   7.7490(2)
_cell_length_c                   14.6419(5)
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_cell_measurement_temperature    100.0(10)
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_cell_measurement_theta_min      3.7680
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_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_data_reduction
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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)
;
_diffrn_ambient_temperature      100.0(10)
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_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type  'Rigaku OD Xcalibur Eos'
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_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
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_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_max         28.142
_diffrn_reflns_theta_min         3.053
_exptl_absorpt_coefficient_mu    0.224
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_exptl_absorpt_correction_T_min  0.98605
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;
(CrysAlis PRO; Rigaku OD, 2021)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+0.4309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                2630
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_fobs_code 2022520