Tandem regioselective synthesis of tetrazoles and related heterocycles using iodine.
Yella, Ramesh; Khatun, Nilufa; Rout, Saroj Kumar; Patel, Bhisma K.; Organic & biomolecular chemistry 9 (2011) 3235–3245; doi:10.1039/c0ob01007c

data_7151804
_publ_section_title
;
 Tandem regioselective synthesis of tetrazoles and related heterocycles
 using iodine.
;
_journal_issue                   9
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3235
_journal_page_last               3245
_journal_paper_doi               10.1039/c0ob01007c
_journal_volume                  9
_journal_year                    2011
_chemical_formula_sum            'C14 H10 Cl2 N4 S'
_chemical_formula_weight         337.23
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 108.649(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   29.6523(10)
_cell_length_b                   17.5907(10)
_cell_length_c                   17.3440(7)
_cell_measurement_reflns_used    4785
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      3.25
_cell_volume                     8571.7(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.861
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32738
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.30
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_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.208
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_refine_ls_number_reflns         8512
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_refine_ls_R_factor_all          0.1132
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_refine_ls_shift/su_mean         0.218
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1412
_reflns_number_gt                2429
_reflns_number_total             9883
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c0ob01007c.txt
_cod_data_source_block           15c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7151804