Ionic liquid supported synthesis of tricyclic pyrimido[1,2-a]benzimidazoles by a telescoped Michael/hetero annulation strategy
Selvaraju, Manikandan; Shiu, Wei-Shuen; Kulkarni, Manohar V.; Sun, Chung-Ming; RSC Advances 3 (2013) 22314–; doi:10.1039/c3ra42658k

data_7239129
_publ_section_title
;
 Ionic liquid supported synthesis of tricyclic
 pyrimido[1,2-a]benzimidazoles by a telescoped Michael/hetero annulation
 strategy
;
_journal_issue                   44
_journal_name_full               'RSC Advances'
_journal_page_first              22314
_journal_paper_doi               10.1039/c3ra42658k
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C23 H21 N5 O2'
_chemical_formula_weight         399.45
_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                80.4350(10)
_cell_angle_beta                 85.6770(10)
_cell_angle_gamma                71.9600(10)
_cell_formula_units_Z            2
_cell_length_a                   7.10800(10)
_cell_length_b                   10.9002(2)
_cell_length_c                   14.3071(2)
_cell_measurement_reflns_used    6945
_cell_measurement_temperature    296(2)
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_cell_measurement_theta_min      2.5
_cell_volume                     1039.01(3)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Bruker APEX2'
_computing_publication_material  'Bruker APEX2'
_computing_structure_refinement  'Shelxtl-97 (Sheldrick, 2008)'
_computing_structure_solution    'Shelxtl-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17384
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7126
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Tabullar
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0560
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_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^)+(0.0785P)^2^+0.2022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                3492
_reflns_number_total             4237
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra42658k.txt
_cod_data_source_block           091228_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7239129