Eco-friendly reactions in PEG-400: a highly efficient and green approach for stereoselective access to multisubstituted 3,4-dihydro-2(1H)-quinazolines using 2-aminobenzylamines
Sharma, Nutan; Sharma, Pankaj; Bhagat, Sunita; RSC Advances 8 (2018) 8721–; doi:10.1039/C7RA13487H

data_7230190
_publ_section_title
;
 Eco-friendly reactions in PEG-400: a highly efficient and green approach
 for stereoselective access to multisubstituted
 3,4-dihydro-2(1H)-quinazolines using 2-aminobenzylamines
;
_journal_issue                   16
_journal_name_full               'RSC Advances'
_journal_page_first              8721
_journal_paper_doi               10.1039/C7RA13487H
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C20 H17 F3 N2 O'
_chemical_formula_sum            'C20 H17 F3 N2 O'
_chemical_formula_weight         358.36
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_audit_update_record
;
2015-03-23 deposited with the CCDC.
2018-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                108.279(9)
_cell_angle_beta                 92.593(10)
_cell_angle_gamma                107.656(8)
_cell_formula_units_Z            2
_cell_length_a                   7.2030(7)
_cell_length_b                   10.0784(8)
_cell_length_c                   13.335(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.12
_cell_volume                     865.30(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0143
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5952
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.9808
_exptl_absorpt_correction_T_min  0.9767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crysalispro
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM, HEXANE'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.034(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0852
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1318P)^2^+0.7281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2504
_refine_ls_wR_factor_ref         0.2691
_reflns_number_gt                2270
_reflns_number_total             3048
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra13487h2.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        865.30(17)
_cod_database_code               7230190