N-Acyl-1,2,3-triazoles – key intermediates in denitrogenative transformations
Motornov, Vladimir; Pohl, Radek; Klepetarova, Blanka; Beier, Petr; Chemical Communications  (2023) –; doi:10.1039/D3CC00987D

data_7131791
_publ_section_title
;
 N-Acyl-1,2,3-triazoles -- key intermediates in denitrogenative
 transformations
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC00987D
_journal_year                    2023
_chemical_formula_moiety         'C17 H15 N3 O2'
_chemical_formula_sum            'C17 H15 N3 O2'
_chemical_formula_weight         293.33
_chemical_name_systematic
(4-methoxyphenyl)(4-(p-tolyl)-1H-1,2,3-triazol-1-yl)methanone
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2023-02-27 deposited with the CCDC.	2023-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                93.215(2)
_cell_angle_beta                 106.075(2)
_cell_angle_gamma                113.5933(19)
_cell_formula_units_Z            2
_cell_length_a                   8.1806(6)
_cell_length_b                   9.0341(6)
_cell_length_c                   11.2117(8)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    180
_cell_measurement_theta_max      68.4213
_cell_measurement_theta_min      4.1794
_cell_volume                     716.41(9)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.044
_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       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20666
_diffrn_reflns_theta_full        68.415
_diffrn_reflns_theta_max         68.415
_diffrn_reflns_theta_min         4.179
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.156
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0128
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.0002223
_refine_ls_shift/su_mean         0.0000250
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.553 0.754 0.454 0.200 0.521E-01 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0478
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0471
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                2489
_reflns_number_total             2602
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.51
_oxford_diffrn_Wilson_scale      5.95
_oxford_refine_ls_r_factor_ref   0.0436
_oxford_refine_ls_scale          0.4765(11)
_oxford_reflns_number_all        2602
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            d3cc00987d2.cif
_cod_data_source_block           1_CCDC1
_cod_original_cell_volume        716.42(9)
_cod_database_code               7131791