Conformation and tautomerism of methoxy-substituted 4-phenyl-4-thiazoline-2-thiones: a combined crystallographic and <i>ab initio</i> investigation
Balti, Monaem; Norberg, Bernadette; Efrit, Mohamed Lotfi; Lanners, Steve; Wouters, Johan; Acta Crystallographica Section C 72 (2016) 421–425; doi:10.1107/S2053229616006069

data_2020485
_publ_section_title
;
 Conformation and tautomerism of methoxy-substituted
 4-phenyl-4-thiazoline-2-thiones: a combined crystallographic and <i>ab
 initio</i> investigation
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              421
_journal_page_last               425
_journal_paper_doi               10.1107/S2053229616006069
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C10 H9 N O S2'
_chemical_formula_moiety         'C10 H9 N O S2'
_chemical_formula_sum            'C10 H9 N O S2'
_chemical_formula_weight         223.30
_chemical_name_systematic
;
4-(2-Methoxyphenyl)-4-thiazoline-2-thione
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2015/1
_cell_angle_alpha                90
_cell_angle_beta                 97.152(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   7.90820(10)
_cell_length_c                   16.2102(3)
_cell_measurement_reflns_used    4159
_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      2.7330
_cell_volume                     1071.35(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2014)
;
_computing_molecular_graphics    'Please provide'
_computing_publication_material
;
SHELXL2015 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2015 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2004 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.1856
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Gemini ultra Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5263
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_diffrn_reflns_theta_max         66.523
_diffrn_reflns_theta_min         6.236
_exptl_absorpt_coefficient_mu    4.227
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku Oxford Diffraction, 2014))
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       prism
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
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_refine_diff_density_min         -0.144
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         1837
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0415P)^2^+0.1363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                1724
_reflns_number_total             1837
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fa3383sup1.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 2020485--2020486.cif.'
_cod_database_code               2020485
_cod_database_fobs_code          2020485
_shelx_estimated_absorpt_t_min   0.186
_shelx_estimated_absorpt_t_max   0.364
_shelx_hkl_checksum              15931
_shelx_res_checksum              84132