Azomethine-isocyanide [3+2] cycloaddition to imidazoles promoted by silver and DBU.
Huang, Xiaoshan; Cong, Xuefeng; Mi, Pengbing; Bi, Xihe; Chemical communications (Cambridge, England) 53 (2017) 3858–3861; doi:10.1039/c7cc00772h

data_7119817
_publ_section_title
;
 Azomethine-isocyanide [3+2] cycloaddition to imidazoles promoted by
 silver and DBU.
;
_journal_issue                   27
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3858
_journal_page_last               3861
_journal_paper_doi               10.1039/c7cc00772h
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'C17 H11 Br N2 O2'
_chemical_formula_weight         355.19
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-13 deposited with the CCDC.
2017-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7312(6)
_cell_length_b                   11.0728(6)
_cell_length_c                   12.9937(7)
_cell_measurement_temperature    273(2)
_cell_volume                     1543.97(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9239
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.400
_diffrn_reflns_theta_min         2.417
_exptl_absorpt_coefficient_mu    12.385
_exptl_crystal_density_diffrn    2.512
_exptl_crystal_F_000             1083
_refine_diff_density_max         6.215
_refine_diff_density_min         -3.911
_refine_diff_density_rms         0.247
_refine_ls_abs_structure_details
;
 Flack x determined using 874 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.961(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.748
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         3168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.748
_refine_ls_R_factor_all          0.1658
_refine_ls_R_factor_gt           0.1508
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3735
_refine_ls_wR_factor_ref         0.3885
_reflns_Friedel_coverage         0.735
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                2694
_reflns_number_total             3168
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc00772h2.cif
_cod_data_source_block           11
_cod_depositor_comments
;
          Adding full bibliography for 7119817.cif.

2018-01-27
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C H Br N O'
_cod_original_formula_weight         122.94
_cod_original_formula_units_Z            19
_cod_database_code               7119817
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              42832