Preparation, characterization and catalytic application of nano-Fe3O4-DOPA-SnO2 having high TON and TOF for non-toxic and sustainable synthesis of dihydroquinazolinone derivatives
Dam, Binoyargha; Patil, Ranjit A.; Ma, Yuan-Ron; Pal, Amarta Kumar; New J. Chem. 41 (2017) 6553–6563; doi:10.1039/C7NJ01208J

data_7056322
_publ_section_title
;
 Preparation, characterization and catalytic application of
 nano-Fe3O4-DOPA-SnO2 having high TON and TOF for non-toxic and
 sustainable synthesis of dihydroquinazolinone derivatives
;
_journal_issue                   14
_journal_name_full               'New J. Chem.'
_journal_page_first              6553
_journal_page_last               6563
_journal_paper_doi               10.1039/C7NJ01208J
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C19 H16 N2 O2'
_chemical_formula_sum            'C19 H16 N2 O2'
_chemical_formula_weight         304.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-08-06
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2016-12-23 deposited with the CCDC.
2017-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.844(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3966(17)
_cell_length_b                   6.8726(5)
_cell_length_c                   17.724(2)
_cell_measurement_reflns_used    4766
_cell_measurement_temperature    293.25(10)
_cell_measurement_theta_max      26.5110
_cell_measurement_theta_min      3.4500
_cell_volume                     1604.0(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      293.25(10)
_diffrn_detector_area_resol_mean 8.0640
_diffrn_measured_fraction_theta_full 0.9972
_diffrn_measured_fraction_theta_max 0.9200
_diffrn_measurement_details
;
  1 omega  -17.00   10.00   1.0000    5.0200
omega____ theta____ kappa____ phi______ frames
    -      -20.2184  -77.0000  -90.0000 27

  2 omega  -30.00    8.00   1.0000    5.0200
omega____ theta____ kappa____ phi______ frames
    -      -20.2184   57.0000  -90.0000 38

  3 omega  -88.00  -61.00   1.0000    5.0200
omega____ theta____ kappa____ phi______ frames
    -      -20.2184  -57.0000  150.0000 27

  4 omega  -96.00  -70.00   1.0000    5.0200
omega____ theta____ kappa____ phi______ frames
    -      -20.2184  178.0000  -60.0000 26

  5 omega  -94.00  -67.00   1.0000    5.0200
omega____ theta____ kappa____ phi______ frames
    -      -20.2184  178.0000   60.0000 27

  6 omega  -24.00   25.00   1.0000    5.0200
omega____ theta____ kappa____ phi______ frames
    -      -20.2184  -99.0000  150.0000 49

  7 omega  -46.00   46.00   1.0000    5.0200
omega____ theta____ kappa____ phi______ frames
    -       22.4059  -57.0000  150.0000 92

  8 omega   28.00   62.00   1.0000    5.0200
omega____ theta____ kappa____ phi______ frames
    -       22.4059   57.0000  120.0000 34

  9 omega  -50.00   50.00   1.0000    5.0200
omega____ theta____ kappa____ phi______ frames
    -       22.4059  -77.0000   30.0000 100

 10 omega   -1.00   93.00   1.0000    5.0200
omega____ theta____ kappa____ phi______ frames
    -       22.4059   57.0000  -60.0000 94

 11 omega   53.00   85.00   1.0000    5.0200
omega____ theta____ kappa____ phi______ frames
    -       22.4059   37.0000   90.0000 32
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0362033000
_diffrn_orient_matrix_UB_12      -0.0569950000
_diffrn_orient_matrix_UB_13      -0.0078316000
_diffrn_orient_matrix_UB_21      -0.0127166000
_diffrn_orient_matrix_UB_22      0.0486758000
_diffrn_orient_matrix_UB_23      -0.0381710000
_diffrn_orient_matrix_UB_31      0.0377912000
_diffrn_orient_matrix_UB_32      0.0710178000
_diffrn_orient_matrix_UB_33      0.0198952000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15027
_diffrn_reflns_theta_full        28.640762
_diffrn_reflns_theta_max         28.64
_diffrn_reflns_theta_min         3.09
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.2603
_exptl_crystal_F_000             640.2966
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.82
_exptl_crystal_size_min          0.69
_refine_diff_density_max         0.476209
_refine_diff_density_min         -0.363763
_refine_diff_density_rms         0.077805
_refine_ls_d_res_high            0.741400
_refine_ls_d_res_low             6.583883
_refine_ls_goodness_of_fit_ref   1.074436
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074436
_refine_ls_R_factor_all          0.101843
_refine_ls_R_factor_gt           0.071879
_refine_ls_shift/su_max          0.0082
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+1.0418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.156951
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -18
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              -10
_reflns_number_gt                2821
_reflns_number_total             3799
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c7nj01208j2.cif
_cod_data_source_block           AP-BIN-5
_cod_original_cell_volume        1603.9(4)
_cod_database_code               7056322
_chemical_oxdiff_formula         C19H16N2O2
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32