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_7226510
_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_sum            'C26 H20 N6 O2'
_chemical_formula_weight         448.48
_chemical_name_common            Mustafa_091115
_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   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                87.194(6)
_cell_angle_beta                 70.275(6)
_cell_angle_gamma                77.739(5)
_cell_formula_units_Z            2
_cell_length_a                   8.5999(14)
_cell_length_b                   11.7125(15)
_cell_length_c                   11.9133(17)
_cell_measurement_temperature    293.(2)
_cell_volume                     1103.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0708
_diffrn_reflns_av_sigmaI/netI    0.0976
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_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            8725
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         3861
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1544
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0702P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1644
_reflns_number_gt                1660
_reflns_number_total             3861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra19535k2.cif
_cod_data_source_block           I
_cod_database_code               7226510