5-([(Z)-Methoxyimino]{2-[(2-methylphenoxy)methyl]phenyl}methyl)-1,3,4-oxadiazole-2(3H)-thione dimethyl sulfoxide monosolvate
Shripanavar, Chetan Shrimandhar; Balerao, Rishik; Butcher, Ray J.; IUCrData 8 (2023) x230237–; doi:10.1107/S2414314623002377

data_1569104
_publ_section_title
;
 5-([(Z)-Methoxyimino]{2-[(2-methylphenoxy)methyl]phenyl}methyl)-1,3,4-oxadiazole-2(3H)-thione
 dimethyl sulfoxide monosolvate
;
_journal_coeditor_code           BT4133
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x230237
_journal_paper_doi               10.1107/S2414314623002377
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C18 H17 N3 O3 S, C2 H6 O S'
_chemical_formula_moiety         'C18 H17 N3 O3 S, C2 H6 O S'
_chemical_formula_sum            'C20 H23 N3 O4 S2'
_chemical_formula_weight         433.53
_chemical_name_systematic
'5-([(<i>Z</i>)-Methoxyimino]{2-[(2-methylphenoxy)methyl]phenyl}methyl)-1,3,4-oxadiazole-2(3<i>H</i>)-thione dimethyl sulfoxide monosolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.2689(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.0233(2)
_cell_length_b                   9.00367(9)
_cell_length_c                   8.96199(8)
_cell_measurement_reflns_used    48963
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      78.6510
_cell_measurement_theta_min      3.2490
_cell_volume                     2174.48(3)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015a)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015b)
;
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            79202
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.949
_diffrn_reflns_theta_min         3.280
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.481
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.419
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0535
_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^)+(0.0740P)^2^+4.3637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1659
_reflns_number_gt                4232
_reflns_number_total             4606
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4133.cif
_cod_data_source_block           I
_cod_database_code               1569104
_shelx_hkl_checksum              77821
_shelx_res_checksum              91028