Microwave-Assisted Synthesis in Water: First one-pot Synthesis of A novel Class of Polysubstituted Benzo[4,5]imidazo[1,2-b]pyridazines via Intramolecular SNAr
Behbehani, Haider; Ibrahim, Hamada Mohamed; RSC Adv.  (2015) –; doi:10.1039/C5RA17313B

data_7222976
_publ_section_title
;
 Microwave-Assisted Synthesis in Water: First one-pot Synthesis of A novel
 Class of Polysubstituted Benzo[4,5]imidazo[1,2-b]pyridazines via
 Intramolecular SNAr
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA17313B
_journal_year                    2015
_chemical_formula_sum            'C25 H16 N4 O5'
_chemical_formula_weight         452.42
_chemical_name_common            Hamada_FK130C_23_03_15
_chemical_name_systematic        4g
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-09-17 deposited with the CCDC.
2015-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.677(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2274(4)
_cell_length_b                   7.0898(2)
_cell_length_c                   21.0075(6)
_cell_measurement_reflns_used    7101
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      66.0109
_cell_measurement_theta_min      4.0146
_cell_volume                     2100.02(10)
_computing_cell_refinement       'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_data_collection       'Bruker Instrument Service v2012.4.0.0'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_molecular_graphics    'Mercury 3.1'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker X8 Prospector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11406
_diffrn_reflns_theta_full        66.15
_diffrn_reflns_theta_max         66.15
_diffrn_reflns_theta_min         4.93
_diffrn_source_type              'Incoatec Cu-ImS'
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+1.6545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                2807
_reflns_number_total             3477
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra17313b2.cif
_cod_data_source_block           4g
_cod_database_code               7222976