Crystallographic, NMR and ab initio calculation studies of tautomerism among substituted dihydrothiazol-2-ylhydrazones
Wouters, Johan; Luque, F. Javier; Barretta, Gloria Uccello; Balzano, Federica; Pignatello, Rosario; Guccione, Salvatore; Journal of the Chemical Society, Perkin Transactions 2  (2002) 1012–; doi:10.1039/b110321k

data_7204324
_publ_section_title
;
 Crystallographic, NMR and ab initio calculation studies of tautomerism
 among substituted dihydrothiazol-2-ylhydrazones
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1012
_journal_paper_doi               10.1039/b110321k
_journal_year                    2002
_chemical_formula_moiety         'C18 H16 N3 O3 S'
_chemical_formula_sum            'C18 H16 N3 O3 S'
_chemical_formula_weight         354.41
_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
_cell_angle_alpha                86.75(3)
_cell_angle_beta                 82.94(3)
_cell_angle_gamma                81.98(3)
_cell_formula_units_Z            2
_cell_length_a                   6.2610(13)
_cell_length_b                   8.4800(17)
_cell_length_c                   16.433(3)
_cell_measurement_reflns_used    96
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.7
_cell_measurement_theta_min      2.7
_cell_volume                     856.7(3)
_computing_cell_refinement       marFLM
_computing_data_collection       mar345
_computing_data_reduction        'marHKL (Otwinowski, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  MAR345
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4268
_diffrn_reflns_theta_full        22.72
_diffrn_reflns_theta_max         22.72
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    0.211
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             370
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.25(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0838
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1852P)^2^+0.2803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2375
_refine_ls_wR_factor_ref         0.2587
_reflns_number_gt                1658
_reflns_number_total             2189
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110321k.txt
_cod_data_source_block           3b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_database_code               7204324