FeCl3-Catalyzed Synthesis of Pyrrolo[1,2-a]quinoxaline Derivatives from 1-(2-Aminophenyl)pyrroles through Annulation and Cleavage of Cyclic Ethers
an, zhenyu; Zhao, Lian-Biao; Wu, Mingzhong; ni, jixiang; Qi, Zhenjie; Yu, Guiqin; Yan, Rulong; Chem. Commun.  (2017) –; doi:10.1039/C7CC07089F

data_7120736
_publ_section_title
;
 FeCl3-Catalyzed Synthesis of Pyrrolo[1,2-a]quinoxaline Derivatives from
 1-(2-Aminophenyl)pyrroles through Annulation and Cleavage of Cyclic
 Ethers
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC07089F
_journal_year                    2017
_chemical_formula_sum            'C14 H13 F N2 O'
_chemical_formula_weight         244.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-09-06 deposited with the CCDC.
2017-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.298(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.4593(5)
_cell_length_b                   15.9030(18)
_cell_length_c                   16.534(2)
_cell_measurement_temperature    296(2)
_cell_volume                     1172.2(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7389
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.390
_diffrn_reflns_theta_min         1.777
_exptl_absorpt_coefficient_mu    0.227
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_F_000             713
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0394
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1494
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2241
_reflns_number_total             2887
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc07089f2.cif
_cod_data_source_block           1
_cod_depositor_comments
;

2018-01-23
Z value and formula changed, original values are absurd
                 miguel
;
_cod_original_formula_sum        'C H F N O'
_cod_original_formula_units_Z    23
_cod_original_formula_weight     62.03
_cod_database_code               7120736
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              36417