Structure and Photochemistry of a Saccharyl Thiotetrazole.
Ismael, A.; Borba, A.; Henriques, M. S. C.; Paixão, J A; Fausto, R.; Cristiano, M. L. S.; The Journal of organic chemistry 80 (2014) 392–; doi:10.1021/jo502419u

data_4030322
_publ_section_title
;
 Structure and Photochemistry of a Saccharyl Thiotetrazole.
;
_journal_issue                   1
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              392
_journal_paper_doi               10.1021/jo502419u
_journal_volume                  80
_journal_year                    2014
_chemical_formula_moiety         'C9 H7 N5 O2 S2'
_chemical_formula_sum            'C9 H7 N5 O2 S2'
_chemical_formula_weight         281.32
_chemical_melting_point          496
_chemical_name_common
;
 5-thiosaccharyl-1-methyltetrazole
;
_chemical_name_systematic
; 
1,2-benzisothiazole 1,1-dioxo 3-(5-thio-1-methyl) tetrazole
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.4862(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4904(3)
_cell_length_b                   9.2300(2)
_cell_length_c                   11.4850(3)
_cell_measurement_reflns_used    5188
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.0279
_cell_measurement_theta_min      2.8789
_cell_volume                     1167.98(5)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector diffractometer'
_diffrn_measurement_method       '\f and \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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18361
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.88
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         4127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0496P)^2^+0.2504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                2994
_reflns_number_total             4127
_reflns_threshold_expression     I>2\sI)
_cod_data_source_file            jo502419u_si_005.cif
_cod_data_source_block           1mttsb
_cod_depositor_comments          'Adding full bibliography for 4030322.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4030322