1,2,3-triazole: unique ligand in promoting iron-catalyzed propargyl alcohol dehydration.
Yan, Wuming; Ye, Xiaohan; Akhmedov, Novruz G.; Petersen, Jeffrey L.; Shi, Xiaodong; Organic letters 14 (2012) 2358–2361; doi:10.1021/ol300778e

data_1507640
_publ_section_title
;
 1,2,3-triazole: unique ligand in promoting iron-catalyzed propargyl
 alcohol dehydration.
;
_journal_issue                   9
_journal_name_full               'Organic letters'
_journal_page_first              2358
_journal_page_last               2361
_journal_paper_doi               10.1021/ol300778e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C21 H23 N3 Si'
_chemical_formula_weight         345.51
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-01-05 # Formatted by publCIF
;
_cell_angle_alpha                77.610(2)
_cell_angle_beta                 88.579(2)
_cell_angle_gamma                86.438(2)
_cell_formula_units_Z            2
_cell_length_a                   6.3763(7)
_cell_length_b                   10.3680(11)
_cell_length_c                   15.3069(16)
_cell_measurement_reflns_used    4626
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.56
_cell_volume                     986.39(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6746
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.9654
_exptl_absorpt_correction_T_min  0.9417
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parllelopiped
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0907P)^2^+0.1762P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.1834
_reflns_number_gt                3530
_reflns_number_total             4546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol300778e_si_003.cif
_cod_data_source_block           xs23ccd
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               1507640