Solid-State Thiotropolone: An Extremely Rapid Intramolecular Proton Transfer
Takahisa Machiguchi; Toshio Hasegawa; Hideki Saitoh; Shinichi Yamabe; Shoko Yamazaki; Journal of Organic Chemistry 76 (2011) 5457–5460; doi:10.1021/jo2005796

data_4026415
_publ_contact_author_address
;Department of Chemistry
Faculty of Science
Saitama University
Sakura-ku
Saitama 338-8570
Japan
;
_publ_contact_author_email       machiguc@chem.saitama-u.ac.jp
_publ_contact_author_fax         +81-48-686-2347
_publ_contact_author_name        'Professor Takahisa Machiguchi'
_publ_contact_author_phone       +81-48-686-2347
_publ_section_title
;
 Solid-State Thiotropolone: An Extremely Rapid Intramolecular Proton
 Transfer
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5457
_journal_page_last               5460
_journal_paper_doi               10.1021/jo2005796
_journal_volume                  76
_journal_year                    2011
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C8 H8 O1 S1'
_chemical_formula_sum            'C8 H8 O S'
_chemical_formula_weight         152.22
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           'International Tables (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.169(9)
_cell_length_b                   7.432(2)
_cell_length_c                   14.718(9)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    123
_cell_measurement_theta_max      21
_cell_measurement_theta_min      17
_cell_volume                     1440.5(14)
_computing_cell_refinement       MOLEN/VAX
_computing_data_collection       MOLEN/VAX
_computing_data_reduction        MOLEN/VAX
_computing_molecular_graphics    MOLEN/VAX
_computing_publication_material  MOLEN/VAX
_computing_structure_refinement  MOLEN/VAX
_computing_structure_solution    MOLEN/VAX
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       '\w-2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2428
_diffrn_reflns_theta_max         60.0
_exptl_absorpt_coefficient_mu    3.28
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.40
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.76
_refine_diff_density_min         -1.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.026
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         681
_refine_ls_R_factor_obs          0.073
_refine_ls_shift/esd_max         0.84
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F))
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.077
_reflns_number_observed          681
_reflns_number_total             1069
_reflns_observed_criterion       'I > 3 \s(I)'
_cod_data_source_file            jo2005796_si_003.cif
_cod_data_source_block           a-Methoxytropothione
_cod_original_cell_volume        1440.5
_cod_original_formula_sum        'C8 H8 O1 S1'
_cod_database_code               4026415