5-(4-Methoxyphenyl)-4-methylthiazole-2(3<i>H</i>)-thione
Hartung, Jens; Daniel, Kristina; Svoboda, Ingrid; Fuess, Hartmut; Acta Crystallographica Section E 61 (2005) o1744–o1746; doi:10.1107/S1600536805013863

data_2205907
_publ_section_title
;
 5-(4-Methoxyphenyl)-4-methylthiazole-2(3<i>H</i>)-thione
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1744
_journal_page_last               o1746
_journal_paper_doi               10.1107/S1600536805013863
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C11 H11 N O S2'
_chemical_formula_moiety         'C11 H11 N O S2'
_chemical_formula_sum            'C11 H11 N O S2'
_chemical_formula_weight         237.33
_chemical_name_systematic
;
4-Methyl-5-(p-methoxyphenyl)thiazole-2(3H)-thione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.00(2)
_cell_angle_beta                 78.40(2)
_cell_angle_gamma                75.05(2)
_cell_formula_units_Z            2
_cell_length_a                   6.2270(10)
_cell_length_b                   8.3600(10)
_cell_length_c                   11.624(3)
_cell_measurement_reflns_used    1180
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      22.896
_cell_measurement_theta_min      2.672
_cell_volume                     561.0(2)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction Limited, 2002)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction Limited, 2002)
;
_computing_data_reduction
;
CrysAlis RED
;
_computing_molecular_graphics
;
PLATON2003 (Spek, 1990, 2003) and ORTEP-3 (Farrugia, 1997, 2005)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur (TM) Diffractometer
with Sapphire CCD detector
;
_diffrn_measurement_method       'Rotation method data acquisition using \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.1033
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6413
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.11
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  0.9738
_exptl_absorpt_correction_T_min  0.8014
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED (Oxford Diffraction, 2002)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.187
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.856
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.031P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                1140
_reflns_number_total             2209
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6488.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Analytical' changed to
'analytical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Analytical' changed to
'analytical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        561.03(18)
_cod_database_code               2205907
_cod_database_fobs_code          2205907