Use of a novel multicomponent reaction under high pressure for the efficient construction of the new pyridazino[5,4,3-de][1,6]naphthyridine tricyclic system
Mostafa, Mostafa S.; Elnagdi, Mohamed H.; Al-Mousawi, Saleh; RSC Adv.  (2016) –; doi:10.1039/C6RA19535K

data_7226512
_publ_section_title
;
 Use of a novel multicomponent reaction under high pressure for the
 efficient construction of the new pyridazino[5,4,3-de][1,6]naphthyridine
 tricyclic system
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA19535K
_journal_year                    2016
_chemical_formula_moiety         'C21 H20 N6 O2'
_chemical_formula_sum            'C21 H20 N6 O2'
_chemical_formula_weight         388.43
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-07-27 deposited with the CCDC.
2016-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                69.924(12)
_cell_angle_beta                 75.476(18)
_cell_angle_gamma                82.35(2)
_cell_formula_units_Z            2
_cell_length_a                   7.038(6)
_cell_length_b                   11.242(9)
_cell_length_c                   13.208(11)
_cell_measurement_reflns_used    313
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      3.00
_cell_volume                     948.9(14)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9352
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             408.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4309
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0629P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1543
_reflns_number_gt                1965
_reflns_number_total             4309
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6ra19535k2.cif
_cod_data_source_block           User-defined
_cod_original_cell_volume        948.8(13)
_cod_database_code               7226512