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_4026414
_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_name        'Professor Takahisa Machiguchi'
_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         'C7 H6 O1 S1'
_chemical_formula_sum            'C7 H6 O S'
_chemical_formula_weight         138.19
_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_type_scat_source           'International Tables (1974)'
_cell_angle_alpha                75.57(3)
_cell_angle_beta                 78.55(6)
_cell_angle_gamma                87.06(6)
_cell_formula_units_Z            4
_cell_length_a                   7.064(7)
_cell_length_b                   8.268(3)
_cell_length_c                   11.578(5)
_cell_measurement_reflns_used    2530
_cell_measurement_temperature    123
_cell_measurement_theta_max      60
_cell_measurement_theta_min      1
_cell_volume                     641.8(7)
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'
_computing_data_reduction        Crystan
_computing_molecular_graphics    Crystan
_computing_publication_material  Crystan
_computing_structure_refinement  Crystan
_computing_structure_solution    SIR92/Crystan
_diffrn_measurement_device_type  'Mac Science DIP3000'
_diffrn_measurement_method       'imaging plate'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.00345
_diffrn_orient_matrix_UB_12      -0.12269
_diffrn_orient_matrix_UB_13      0.00272
_diffrn_orient_matrix_UB_21      0.04525
_diffrn_orient_matrix_UB_22      0.02545
_diffrn_orient_matrix_UB_23      -0.09005
_diffrn_orient_matrix_UB_31      0.13715
_diffrn_orient_matrix_UB_32      -0.01216
_diffrn_orient_matrix_UB_33      0.01146
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2657
_diffrn_reflns_theta_max         28.95
_exptl_absorpt_coefficient_mu    0.3873
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.231
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         2199
_refine_ls_R_factor_obs          0.060
_refine_ls_shift/esd_max         0.0012
_refine_ls_shift/esd_mean        0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.00001F^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          2199
_reflns_number_total             2530
_reflns_observed_criterion       'I > 1.50 \s(I)'
_cod_data_source_file            jo2005796_si_002.cif
_cod_data_source_block           Thiotropolone
_cod_original_formula_sum        'C7 H6 O1 S1'
_cod_database_code               4026414