5-(4-Methoxyphenyl)-4-methyl-2-thioxo-2,3-dihydro-1,3-thiazol-3-yl benzoate at 100K
Hartung, Jens; Altermann, Sabine; Svoboda, Ingrid; Fuess, Hartmut; Acta Crystallographica Section E 61 (2005) o1738–o1740; doi:10.1107/S1600536805013061

data_2205931
_publ_section_title
;
 5-(4-Methoxyphenyl)-4-methyl-2-thioxo-2,3-dihydro-1,3-thiazol-3-yl
 benzoate at 100K
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1738
_journal_page_last               o1740
_journal_paper_doi               10.1107/S1600536805013061
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C18 H15 N O3 S2'
_chemical_formula_moiety         'C18 H15 N O3 S2'
_chemical_formula_sum            'C18 H15 N O3 S2'
_chemical_formula_weight         357.43
_chemical_name_systematic
;
5-(4-Methoxyphenyl)-4-methyl-2-thioxo-2,3-dihydro-1,3-thiazol-3-yl benzoate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.735(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3037(5)
_cell_length_b                   15.2870(10)
_cell_length_c                   14.9850(10)
_cell_measurement_reflns_used    2804
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.000
_cell_measurement_theta_min      2.844
_cell_volume                     1671.19(19)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2002)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 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      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur (TM) diffractometer
with a 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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10562
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.14
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0392P)^2^+0.8411P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                2885
_reflns_number_total             3376
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6159.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2205931
_cod_database_fobs_code          2205931