Hydrophobically directed, catalyst-free, multi-component synthesis of functionalized 3, 4-dihydroquinazolin-2(1H)-ones
Daggupati, Ramana Venkata; Botla, Vinayak; kumar, V Dileep; USN, Murthy; Chowhan, Raju; Malapaka, Chandrasekharam; RSC Adv.  (2016) –; doi:10.1039/C6RA00381H

data_7224309
_publ_section_title
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 Hydrophobically directed, catalyst-free, multi-component synthesis of
 functionalized 3, 4-dihydroquinazolin-2(1H)-ones
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_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA00381H
_journal_year                    2016
_chemical_formula_moiety         'C23 H18 F N3 O'
_chemical_formula_sum            'C23 H18 F N3 O'
_chemical_formula_weight         371.41
_chemical_melting_point          373.1(10)
_chemical_name_common            CS1-4FBA
_chemical_name_systematic
3-(4-fluorobenzyl)-4-(1H-indol-3-yl)-3,4-dihydroquinazolin-2(1H)-one
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
;
2016-02-03 deposited with the CCDC.
2016-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 111.185(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.0737(6)
_cell_length_b                   18.0810(11)
_cell_length_c                   12.2682(7)
_cell_measurement_reflns_used    14165
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      3.30
_cell_volume                     1876.7(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 6.849
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku SCX mini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18720
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             776.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.310
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4287
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1792
_reflns_number_gt                2666
_reflns_number_total             4287
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6ra00381h2.cif
_cod_data_source_block           CS1_in_P21
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '372.15-374.15' was changed to
'373.1(10)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
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_cod_database_code               7224309