4-{5-[(2-Bromobenzyl)sulfanyl]-1<i>H</i>-tetrazol-1-yl}benzoic acid
Mafud, Ana C.; Mascarenhas, Yvonne P.; Nascimento, Alessandro S.; Acta Crystallographica Section E 69 (2013) o1083–o1084; doi:10.1107/S1600536813014840

data_2238217
_publ_section_title
;
 4-{5-[(2-Bromobenzyl)sulfanyl]-1<i>H</i>-tetrazol-1-yl}benzoic acid
;
_journal_coeditor_code           LR2105
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1083
_journal_page_last               o1084
_journal_paper_doi               10.1107/S1600536813014840
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C15 H11 Br N4 O2 S'
_chemical_formula_moiety         'C15 H11 Br1 N4 O2 S1'
_chemical_formula_sum            'C15 H11 Br N4 O2 S'
_chemical_formula_weight         391.25
_chemical_name_systematic
;
4-{5-[(2-Bromobenzyl)sulfanyl]-1<i>H</i>-tetrazol-1-yl}benzoic acid
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.626(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4570(5)
_cell_length_b                   8.3500(5)
_cell_length_c                   25.3680(14)
_cell_measurement_reflns_used    3980
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      18.06
_cell_measurement_theta_min      11.97
_cell_volume                     1565.59(17)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            24464
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    2.773
_exptl_absorpt_correction_T_max  0.6084
_exptl_absorpt_correction_T_min  0.6044
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details
;
(Dwiggins, 1975)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.66
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_size_rad          0.1
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.471
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0623P)^2^+0.5855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                2388
_reflns_number_total             2889
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lr2105.cif
_cod_data_source_block           I
_cod_database_code               2238217
_cod_database_fobs_code          2238217