5-Benzyloxy-1-phenyltetrazole: catalytic transfer hydrogenolysis of benzyl ethers
Brigas, Amadeu F.; Clegg, William; Johnstone, Robert A.W.; Mendonca, Ricardo F.; Acta Crystallographica Section C 55 (1999) 778–781; doi:10.1107/S0108270199000141

data_2008473
_publ_section_title
;
 5-Benzyloxy-1-phenyltetrazole: catalytic transfer hydrogenolysis of
 benzyl ethers
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              778
_journal_page_last               781
_journal_paper_doi               10.1107/S0108270199000141
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C14 H12 N4 O'
_chemical_formula_weight         252.28
_chemical_name_systematic        5-benzyloxy-1[H]-phenyltetrazole
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.008(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5461(15)
_cell_length_b                   6.2510(10)
_cell_length_c                   20.773(3)
_cell_measurement_reflns_used    2880
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.15
_cell_volume                     1227.5(3)
_computing_cell_refinement       'local programs'
_computing_data_collection       'SMART (Bruker, 1995)'
_computing_data_reduction        'SAINT (Bruker, 1995)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Bruker AXS SMART CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7286
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.71
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.212
_refine_ls_extinction_coef       0.0089(13)
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 1994)'
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0403P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                1713
_reflns_number_total             2911
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln1073.cif
_cod_data_source_block           liv4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008473
_cod_database_fobs_code          2008473