Visible Light-Induced Cyclization Reactions for the Synthesis of 1,2,4-triazolines and 1,2,4-Triazoles
Wang, Hongyu; Ren, Yanfei; Wang, Kaiye; Man, Yunquan; Xiang, Yanan; Li, Na; Tang, Bo; Chem. Commun.  (2017) –; doi:10.1039/C7CC04911K

data_7120511
_publ_section_title
;
 Visible Light-Induced Cyclization Reactions for the Synthesis of
 1,2,4-triazolines and 1,2,4-Triazoles
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC04911K
_journal_year                    2017
_chemical_formula_sum            'C19 H17 N2 O2'
_chemical_formula_weight         305.34
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-05-25 deposited with the CCDC.
2017-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.660(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5368(3)
_cell_length_b                   10.0023(2)
_cell_length_c                   15.9591(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1634.39(8)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0129
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6259
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.958
_diffrn_reflns_theta_min         4.318
_exptl_absorpt_coefficient_mu    0.654
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_F_000             644
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3095
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+0.1932P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1225
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2607
_reflns_number_total             3095
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc04911k2.cif
_cod_data_source_block           exp_2193
_cod_original_cell_volume        1634.40(8)
_cod_database_code               7120511
_shelxl_version_number           2013-2
_shelx_res_checksum              638