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_7056321
_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         'C22 H15 N5 O'
_chemical_formula_sum            'C22 H15 N5 O'
_chemical_formula_weight         365.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     iterative
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Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
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2017-03-03 deposited with the CCDC.
2017-06-12 downloaded from the CCDC.
;
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_cell_length_c                   16.245(2)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
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_diffrn_ambient_temperature      294.1(3)
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_diffrn_measured_fraction_theta_max 0.9978
_diffrn_measurement_details
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  1 omega   -5.00   24.00   1.0000    7.4100
omega____ theta____ kappa____ phi______ frames
    -      -20.3747  -99.0000  150.0000 29

  2 omega   67.00   93.00   1.0000    7.4100
omega____ theta____ kappa____ phi______ frames
    -       22.7184 -178.0000    0.0000 26

  3 omega   11.00   65.00   1.0000    7.4100
omega____ theta____ kappa____ phi______ frames
    -       22.7184  -99.0000    0.0000 54

  4 omega  -46.00   80.00   1.0000    7.4100
omega____ theta____ kappa____ phi______ frames
    -       22.7184    0.0000  -90.0000 126
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_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
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_diffrn_orient_matrix_UB_21      0.0159083000
_diffrn_orient_matrix_UB_22      0.0539773000
_diffrn_orient_matrix_UB_23      0.0253935000
_diffrn_orient_matrix_UB_31      -0.0181849000
_diffrn_orient_matrix_UB_32      -0.0062039000
_diffrn_orient_matrix_UB_33      0.0279265000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_limit_h_max       31
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_diffrn_reflns_number            7321
_diffrn_reflns_theta_full        26.3720
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.24
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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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.
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_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.3576
_exptl_crystal_description       block
_exptl_crystal_F_000             1520.5969
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
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_refine_diff_density_min         -0.3117
_refine_diff_density_rms         0.0647
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_refine_ls_number_constraints    30
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0743
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+0.7611P] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1284
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              27
_reflns_limit_h_min              -28
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                2365
_reflns_number_total             3646
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c7nj01208j2.cif
_cod_data_source_block           AP-BIN6
_cod_original_cell_volume        3575.2(10)
_cod_database_code               7056321
_chemical_oxdiff_formula         C23H14N4O2
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C14(H14), C15(H15), C16(H16), C17(H17),
 C21(H21), C22(H22), C24(H24), C25(H25), N3(H3), N12(H12)
;