#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/63/7056322.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7056322
loop_
_publ_author_name
'Dam, Binoyargha'
'Patil, Ranjit A.'
'Ma, Yuan-Ron'
'Pal, Amarta Kumar'
_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
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -17.00   10.00   1.0000    5.0200
omega____ theta____ kappa____ phi______ frames
    -      -20.2184  -77.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega  -30.00    8.00   1.0000    5.0200
omega____ theta____ kappa____ phi______ frames
    -      -20.2184   57.0000  -90.0000 38

#__ type_ start__ end____ width___ exp.time_
  3 omega  -88.00  -61.00   1.0000    5.0200
omega____ theta____ kappa____ phi______ frames
    -      -20.2184  -57.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega  -96.00  -70.00   1.0000    5.0200
omega____ theta____ kappa____ phi______ frames
    -      -20.2184  178.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  -94.00  -67.00   1.0000    5.0200
omega____ theta____ kappa____ phi______ frames
    -      -20.2184  178.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega  -24.00   25.00   1.0000    5.0200
omega____ theta____ kappa____ phi______ frames
    -      -20.2184  -99.0000  150.0000 49

#__ type_ start__ end____ width___ exp.time_
  7 omega  -46.00   46.00   1.0000    5.0200
omega____ theta____ kappa____ phi______ frames
    -       22.4059  -57.0000  150.0000 92

#__ type_ start__ end____ width___ exp.time_
  8 omega   28.00   62.00   1.0000    5.0200
omega____ theta____ kappa____ phi______ frames
    -       22.4059   57.0000  120.0000 34

#__ type_ start__ end____ width___ exp.time_
  9 omega  -50.00   50.00   1.0000    5.0200
omega____ theta____ kappa____ phi______ frames
    -       22.4059  -77.0000   30.0000 100

#__ type_ start__ end____ width___ exp.time_
 10 omega   -1.00   93.00   1.0000    5.0200
omega____ theta____ kappa____ phi______ frames
    -       22.4059   57.0000  -60.0000 94

#__ type_ start__ end____ width___ exp.time_
 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       'ω 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/[σ²(Fo²)+(0.0464P)²+1.0418P] where P=(Fo²+2Fc²)/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
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         C19H16N2O2
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
O18 O 0.49250(12) 0.0047(2) 0.61346(10) 0.0501(4) Uani 1.000000 .
O23 O 0.24915(15) 0.6539(2) 0.53720(11) 0.0610(5) Uani 1.000000 .
N1 N 0.31551(13) 0.3850(2) 0.61512(10) 0.0348(4) Uani 1.000000 .
N9 N 0.26952(13) 0.0737(2) 0.55341(11) 0.0363(4) Uani 1.000000 .
H9 H 0.24905(13) -0.0359(2) 0.56455(11) 0.0436(5) Uiso 1.000000 R
C19 C 0.44649(16) 0.1821(3) 0.60348(12) 0.0371(5) Uani 1.000000 .
C10 C 0.34883(16) 0.1830(3) 0.61528(12) 0.0328(4) Uani 1.000000 .
H10 H 0.36180(16) 0.1257(3) 0.66926(12) 0.0393(5) Uiso 1.000000 R
C2 C 0.26633(16) 0.4780(3) 0.54162(13) 0.0389(5) Uani 1.000000 .
C11 C 0.35198(16) 0.4867(3) 0.69287(13) 0.0360(5) Uani 1.000000 .
C8 C 0.22785(15) 0.1522(3) 0.47562(13) 0.0336(5) Uani 1.000000 .
C3 C 0.23042(16) 0.3543(3) 0.46756(13) 0.0367(5) Uani 1.000000 .
C12 C 0.33597(17) 0.4064(3) 0.75812(14) 0.0440(5) Uani 1.000000 .
H12 H 0.30016(17) 0.2904(3) 0.75116(14) 0.0528(6) Uiso 1.000000 R
C16 C 0.40520(18) 0.6593(3) 0.70414(15) 0.0456(6) Uani 1.000000 .
H16 H 0.41764(18) 0.7131(3) 0.66098(15) 0.0547(7) Uiso 1.000000 R
C6 C 0.1400(2) 0.1242(4) 0.32928(16) 0.0587(7) Uani 1.000000 .
H6 H 0.1084(2) 0.0472(4) 0.28270(16) 0.0704(8) Uiso 1.000000 R
C15 C 0.43975(18) 0.7513(4) 0.77963(16) 0.0521(6) Uani 1.000000 .
H15 H 0.47384(18) 0.8692(4) 0.78617(16) 0.0626(8) Uiso 1.000000 R
C4 C 0.18942(19) 0.4366(4) 0.38920(15) 0.0538(7) Uani 1.000000 .
H4 H 0.19140(19) 0.5708(4) 0.38347(15) 0.0646(8) Uiso 1.000000 R
C13 C 0.37343(19) 0.4992(4) 0.83378(15) 0.0539(6) Uani 1.000000 .
H13 H 0.36351(19) 0.4430(4) 0.87767(15) 0.0646(8) Uiso 1.000000 R
C7 C 0.17946(17) 0.0388(3) 0.40532(15) 0.0447(6) Uani 1.000000 .
H7 H 0.17405(17) -0.0950(3) 0.41021(15) 0.0536(7) Uiso 1.000000 R
C14 C 0.42520(18) 0.6733(4) 0.84576(16) 0.0534(7) Uani 1.000000 .
C20 C 0.5016(2) 0.3139(4) 0.58438(17) 0.0580(7) Uani 1.000000 .
H20 H 0.4872(2) 0.4458(4) 0.57497(17) 0.0697(8) Uiso 1.000000 R
C21 C 0.5861(2) 0.2146(5) 0.58114(19) 0.0700(9) Uani 1.000000 .
H21 H 0.6374(2) 0.2684(5) 0.56857(19) 0.0840(10) Uiso 1.000000 R
C5 C 0.1461(2) 0.3224(4) 0.32025(16) 0.0634(8) Uani 1.000000 .
H5 H 0.1211(2) 0.3782(4) 0.26798(16) 0.0761(9) Uiso 1.000000 R
C17 C 0.4648(2) 0.7763(6) 0.92849(19) 0.0851(11) Uani 1.000000 .
H17a H 0.5373(3) 0.764(3) 0.9545(7) 0.1277(17) Uiso 1.000000 G
H17b H 0.4470(17) 0.9116(9) 0.9203(2) 0.1277(17) Uiso 1.000000 G
H17c H 0.4352(15) 0.719(2) 0.9629(6) 0.1277(17) Uiso 1.000000 G
C22 C 0.5779(2) 0.0302(5) 0.59949(17) 0.0639(8) Uani 1.000000 .
H22 H 0.6239(2) -0.0675(5) 0.60240(17) 0.0767(9) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C22 O18 C19 106.8(2)
C2 N1 C10 119.18(17)
C11 N1 C10 117.64(16)
C11 N1 C2 122.26(17)
C10 N9 H9 121.58(10)
C8 N9 H9 121.58(11)
C8 N9 C10 116.84(16)
C10 C19 O18 114.70(18)
C20 C19 O18 109.4(2)
C20 C19 C10 135.9(2)
N9 C10 N1 109.58(16)
C19 C10 N1 109.07(16)
C19 C10 N9 113.07(17)
H10 C10 N1 108.34(10)
H10 C10 N9 108.34(10)
H10 C10 C19 108.34(11)
N1 C2 O23 122.3(2)
C3 C2 O23 121.47(19)
C3 C2 N1 116.17(17)
C12 C11 N1 119.13(19)
C16 C11 N1 121.4(2)
C16 C11 C12 119.5(2)
C3 C8 N9 118.32(18)
C7 C8 N9 122.38(19)
C7 C8 C3 119.2(2)
C8 C3 C2 119.81(19)
C4 C3 C2 120.7(2)
C4 C3 C8 119.2(2)
H12 C12 C11 120.14(13)
C13 C12 C11 119.7(2)
C13 C12 H12 120.14(15)
H16 C16 C11 120.15(14)
C15 C16 C11 119.7(2)
C15 C16 H16 120.15(15)
C7 C6 H6 119.37(14)
C5 C6 H6 119.37(15)
C5 C6 C7 121.3(2)
H15 C15 C16 119.07(15)
C14 C15 C16 121.9(2)
C14 C15 H15 119.07(14)
H4 C4 C3 119.54(13)
C5 C4 C3 120.9(2)
C5 C4 H4 119.54(15)
H13 C13 C12 119.20(15)
C14 C13 C12 121.6(2)
C14 C13 H13 119.20(15)
C6 C7 C8 120.0(2)
H7 C7 C8 120.01(13)
H7 C7 C6 120.01(14)
C13 C14 C15 117.6(2)
C17 C14 C15 120.9(3)
C17 C14 C13 121.5(3)
H20 C20 C19 126.52(16)
C21 C20 C19 107.0(3)
C21 C20 H20 126.52(17)
H21 C21 C20 126.63(17)
C22 C21 C20 106.7(2)
C22 C21 H21 126.63(17)
C4 C5 C6 119.3(2)
H5 C5 C6 120.36(15)
H5 C5 C4 120.36(15)
H17a C17 C14 109.5
H17b C17 C14 109.5
H17b C17 H17a 109.5
H17c C17 C14 109.5
H17c C17 H17a 109.5
H17c C17 H17b 109.5
C21 C22 O18 110.1(3)
H22 C22 O18 124.93(16)
H22 C22 C21 124.93(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O18 C19 1.365(3)
O18 C22 1.360(3)
O23 C2 1.230(2)
N1 C10 1.469(2)
N1 C2 1.364(3)
N1 C11 1.441(3)
N9 H9 0.8600
N9 C10 1.435(3)
N9 C8 1.372(3)
C19 C10 1.503(3)
C19 C20 1.334(3)
C10 H10 0.9800
C2 C3 1.471(3)
C11 C12 1.382(3)
C11 C16 1.382(3)
C8 C3 1.398(3)
C8 C7 1.394(3)
C3 C4 1.391(3)
C12 H12 0.9300
C12 C13 1.383(3)
C16 H16 0.9300
C16 C15 1.378(3)
C6 H6 0.9300
C6 C7 1.365(4)
C6 C5 1.379(4)
C15 H15 0.9300
C15 C14 1.380(4)
C4 H4 0.9300
C4 C5 1.372(3)
C13 H13 0.9300
C13 C14 1.380(4)
C7 H7 0.9300
C14 C17 1.516(4)
C20 H20 0.9300
C20 C21 1.416(4)
C21 H21 0.9300
C21 C22 1.325(4)
C5 H5 0.9300
C17 H17a 0.9600
C17 H17b 0.9600
C17 H17c 0.9600
C22 H22 0.9300
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 9007404
