Synthesis of multi-substituted 4-aminopyridines via ring-opening and recyclization reactions of 2-iminopyridines
Zhou, Fenguo; Zhang, Ning; Xin, Xiaoqing; Zhang, Xun; Liang, Yongjiu; Zhang, Rui; Dong, Dewen; RSC Adv. 4 (2014) 18198–; doi:10.1039/C4RA02428A

data_7235639
_publ_section_title
;
 Synthesis of multi-substituted 4-aminopyridines via ring-opening and
 recyclization reactions of 2-iminopyridines
;
_journal_issue                   35
_journal_name_full               'RSC Adv.'
_journal_page_first              18198
_journal_paper_doi               10.1039/C4RA02428A
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         '4(C25 H22 N4 O3 S), C2 H3 O'
_chemical_formula_sum            'C25.5 H22.75 N4 O3.25 S'
_chemical_formula_weight         469.30
_chemical_name_systematic
; 
 4-amino-1,5-diphenyl-6-(tosylimino)-1,6-dihydropyridine-3-carboxamide
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                96.731(4)
_cell_angle_beta                 99.473(4)
_cell_angle_gamma                113.714(4)
_cell_formula_units_Z            4
_cell_length_a                   11.546(3)
_cell_length_b                   13.445(3)
_cell_length_c                   17.259(4)
_cell_measurement_temperature    273(2)
_cell_volume                     2369.1(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11950
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.9796
_exptl_absorpt_correction_T_min  0.9500
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             983
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         8195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0984P)^2^+0.6130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1630
_reflns_number_gt                6059
_reflns_number_total             8195
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra02428a2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C25.50 H22.75 N4 O3.25 S'
_cod_database_code               7235639