A Novel Mechanistic Study on Ultrasound-Assisted, One-Pot Synthesis of Functionalized Benzimidazo[2,1-b]quinazolin-1(1H)-ones.
Chen, Li-Hsun; Chung, Tsai-Wen; Narhe, Bharat D.; Sun, Chung-Ming; ACS combinatorial science 18 (2016) 162–169; doi:10.1021/acscombsci.5b00186

data_4513859
_publ_section_title
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 A Novel Mechanistic Study on Ultrasound-Assisted, One-Pot Synthesis of
 Functionalized Benzimidazo[2,1-b]quinazolin-1(1H)-ones.
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_journal_issue                   3
_journal_name_full               'ACS combinatorial science'
_journal_page_first              162
_journal_page_last               169
_journal_paper_doi               10.1021/acscombsci.5b00186
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C23 H26 O3'
_chemical_formula_weight         350.44
_space_group_IT_number           14
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_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
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_cell_angle_alpha                90.00
_cell_angle_beta                 97.006(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9268(13)
_cell_length_b                   19.691(5)
_cell_length_c                   16.257(4)
_cell_measurement_reflns_used    2762
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.0597
_cell_measurement_theta_min      2.4233
_cell_volume                     1883.1(8)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
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_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_exptl_absorpt_correction_T_max  0.9486
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            Colorless
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_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Lump
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3882
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_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0439P)^2^+0.5011P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                2895
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            co5b00186_si_005.cif
_cod_data_source_block           mo_130955lt_0m
_cod_depositor_comments
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The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
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_cod_original_cell_volume        1883.1(7)
_cod_database_code               4513859