3-(1-Methyl-1-phenylethoxy)-1,3-thiazole-2(3<i>H</i>)-thione: a tertiary thiohydroxamic acid <i>O</i>-ester
Hartung, Jens; Schneiders, Nina; Bergsträsser, Uwe; Acta Crystallographica Section E 62 (2006) o4713–o4714; doi:10.1107/S1600536806038360

data_2210787
_publ_section_title
;
 3-(1-Methyl-1-phenylethoxy)-1,3-thiazole-2(3<i>H</i>)-thione: a
 tertiary thiohydroxamic acid <i>O</i>-ester
;
_journal_coeditor_code           SJ2119
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4713
_journal_page_last               o4714
_journal_paper_doi               10.1107/S1600536806038360
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C13 H15 N O S2'
_chemical_formula_moiety         'C13 H15 N O S2'
_chemical_formula_sum            'C13 H15 N O S2'
_chemical_formula_weight         265.38
_chemical_name_systematic
;
3-(1-Methyl-1-phenylethoxy)-1,3-thiazole-2(3H)-thione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.16(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_b                   18.363(4)
_cell_length_c                   9.788(2)
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_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      2.2
_cell_volume                     1361.8(5)
_computing_cell_refinement       EXPOSE
_computing_data_collection       'EXPOSE in IPDS Software (Stoe & Cie, 1998)'
_computing_data_reduction        EXPOSE
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1994)'
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_max         24.20
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0
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_exptl_absorpt_coefficient_mu    0.374
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_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0355P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210787
_cod_database_fobs_code          2210787