Design of hybrid heterocyclic systems with furoxanylpyridine core via tandem hetero-Diels‒Alder/retro-Diels‒Alder reactions of (1,2,4-triazin-3-yl)furoxans
Fershtat, Leonid; Larin, Alexander; Epishina, Margarita; Ovchinnikov, Igor; Kulikov, Alexander; Ananyev, Ivan V.; Makhova, Nina; RSC Adv.  (2016) –; doi:10.1039/C6RA05110C

data_7224694
_publ_section_title
;
 Design of hybrid heterocyclic systems with furoxanylpyridine core via
 tandem hetero-Diels--Alder/retro-Diels--Alder reactions of
 (1,2,4-triazin-3-yl)furoxans
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA05110C
_journal_year                    2016
_chemical_formula_moiety         'C24 H17 N3 O3'
_chemical_formula_sum            'C24 H17 N3 O3'
_chemical_formula_weight         395.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-02-24 deposited with the CCDC.
2016-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                63.4030(10)
_cell_angle_beta                 86.7660(10)
_cell_angle_gamma                78.9160(10)
_cell_formula_units_Z            2
_cell_length_a                   7.36360(10)
_cell_length_b                   11.5643(2)
_cell_length_c                   12.4114(2)
_cell_measurement_reflns_used    308
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      67
_cell_measurement_theta_min      3
_cell_volume                     926.89(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_laue_measured_fraction_full 0.978
_diffrn_reflns_laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14096
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.954
_diffrn_reflns_theta_min         3.985
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       prism
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.112
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         3290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+0.2542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0917
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2990
_reflns_number_total             3290
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c6ra05110c2.cif
_cod_data_source_block           a
_cod_database_code               7224694
_shelx_estimated_absorpt_t_min   0.813
_shelx_estimated_absorpt_t_max   0.918
_shelxl_version_number           2014/6
_shelx_res_checksum              32509