Unveiling the catalytic potential of silicomolybdic acid in crafting diverse biologically relevant organic compounds
Sah, Neeraj K.; Kumar, Krishna; Bhattacharya, Subrato; Pramanik, Tanay; Roy, Tanmoy; Garai, Somenath; RSC Advances 15 (2025) 28783–28804; doi:10.1039/D5RA03549J

data_7250795
_publ_section_title
;
 Unveiling the catalytic potential of silicomolybdic acid in crafting
 diverse biologically relevant organic compounds
;
_journal_issue                   35
_journal_name_full               'RSC Advances'
_journal_page_first              28783
_journal_page_last               28804
_journal_paper_doi               10.1039/D5RA03549J
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C17 H16 N2 O2'
_chemical_formula_sum            'C17 H16 N2 O2'
_chemical_formula_weight         280.32
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-09-25
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-25 deposited with the CCDC.	2025-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.3758(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.6773(3)
_cell_length_b                   8.90513(11)
_cell_length_c                   16.45657(18)
_cell_measurement_reflns_used    9538
_cell_measurement_temperature    293
_cell_measurement_theta_max      71.8890
_cell_measurement_theta_min      2.6870
_cell_volume                     2989.73(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -35.00  24.00   0.50    0.20    --   40.83 -11.00 -60.00  118
  2  \w    -25.00  48.00   0.50    0.20    --   40.83 -43.00 -90.00  146
  3  \w    -31.00  28.00   0.50    0.20    --   40.83 -21.00   0.00  118
  4  \w    -31.00  28.00   0.50    0.20    --   40.83 -21.00  60.00  118
  5  \w    -35.00  24.00   0.50    0.20    --   40.83 -11.00 150.00  118
  6  \w    104.00 177.00   0.50    0.64    --  104.00  94.00  88.00  146
  7  \w    102.00 170.00   0.50    0.64    --  104.00 111.00 120.00  136
  8  \w    102.00 170.00   0.50    0.64    --  104.00 111.00  90.00  136
  9  \w    102.00 170.00   0.50    0.64    --  104.00 111.00   0.00  136
 10  \w     80.00 172.00   0.50    0.64    --  104.00  68.00 120.00  184
 11  \w     87.00 171.00   0.50    0.64    --  104.00  42.00  30.00  168
 12  \w     90.00 172.00   0.50    0.64    --  104.00  33.00  60.00  164
 13  \w     90.00 172.00   0.50    0.64    --  104.00  33.00 -90.00  164
 14  \w     14.00 110.00   0.50    0.20    --   40.83  77.00-150.00  192
 15  \w     18.00  82.00   0.50    0.20    --   40.83  65.00 -90.00  128
 16  \w     18.00 109.00   0.50    0.20    --   40.83  65.00 -60.00  182
 17  \w     36.00  83.00   0.50    0.64    --  104.00 -68.00-120.00   94
 18  \w     35.00 105.00   0.50    0.64    --  104.00 -77.00  30.00  140
 19  \w     35.00 105.00   0.50    0.64    --  104.00 -77.00 120.00  140
 20  \w     35.00 105.00   0.50    0.64    --  104.00 -77.00 150.00  140
 21  \w     36.00  83.00   0.50    0.64    --  104.00 -68.00  60.00   94
 22  \w     36.00  83.00   0.50    0.64    --  104.00 -68.00  30.00   94
 23  \w     36.00  68.00   0.50    0.64    --  104.00 -59.00  30.00   64
 24  \w     36.00  83.00   0.50    0.64    --  104.00 -68.00 -30.00   94
 25  \w     36.00  83.00   0.50    0.64    --  104.00 -68.00-150.00   94
 26  \w     36.00  68.00   0.50    0.64    --  104.00 -59.00-120.00   64
 27  \w     36.00  68.00   0.50    0.64    --  104.00 -59.00 -30.00   64
 28  \w     36.00  68.00   0.50    0.64    --  104.00 -59.00   0.00   64
 29  \w     36.00  68.00   0.50    0.64    --  104.00 -59.00 120.00   64
 30  \w     32.00 106.00   0.50    0.64    --  104.00 -93.00  30.00  148
 31  \w    -13.00  74.00   0.50    0.20    --   40.83 -94.00 -22.00  174
 32  \w     32.00 106.00   0.50    0.64    --  104.00 -93.00   0.00  148
 33  \w     32.00 106.00   0.50    0.64    --  104.00 -94.00 -22.00  148
 34  \w     41.00 100.00   0.50    0.20    --   40.83-138.00-180.00  118
 35  \w     18.00  78.00   0.50    0.20    --   40.83-104.00-150.00  120
 36  \w   -112.00 -22.00   0.50    0.20    --  -40.83 -21.00 120.00  180
 37  \w   -108.00 -17.00   0.50    0.20    --  -40.83 -65.00  90.00  182
 38  \w   -109.00 -14.00   0.50    0.20    --  -40.83 -77.00   0.00  190
 39  \w   -108.00 -17.00   0.50    0.20    --  -40.83 -65.00  30.00  182
 40  \w   -108.00 -17.00   0.50    0.20    --  -40.83 -65.00 120.00  182
 41  \w    -81.00 -10.00   0.50    0.64    --  -82.50  94.00  88.00  142
 42  \w    -74.00  32.00   0.50    0.20    --  -40.83  94.00  88.00  212
 43  \w   -109.00 -14.00   0.50    0.20    --  -40.83 -77.00 -60.00  190
 44  \w   -155.00 -82.00   0.50    0.64    --  -82.50 -94.00 -22.00  146
 45  \w    -47.00 -15.00   0.50    0.64    --  -82.50  42.00-120.00   64
 46  \w    -47.00 -15.00   0.50    0.64    --  -82.50  42.00 -60.00   64
 47  \w    -47.00 -15.00   0.50    0.64    --  -82.50  42.00 -30.00   64
 48  \w    -57.00 -16.00   0.50    0.64    --  -82.50  50.00  90.00   82
 49  \w    -28.00  31.00   0.50    0.20    --  -40.83  21.00  90.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0173915000
_diffrn_orient_matrix_UB_12      0.1345332000
_diffrn_orient_matrix_UB_13      -0.0583427000
_diffrn_orient_matrix_UB_21      0.0590474000
_diffrn_orient_matrix_UB_22      0.0875188000
_diffrn_orient_matrix_UB_23      0.0461981000
_diffrn_orient_matrix_UB_31      0.0437467000
_diffrn_orient_matrix_UB_32      -0.0646123000
_diffrn_orient_matrix_UB_33      -0.0588417000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16352
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.040
_diffrn_reflns_theta_min         4.334
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+0.9169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1285
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2510
_reflns_number_total             2930
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra03549j2.cif
_cod_data_source_block           2d
_cod_original_cell_volume        2989.74(6)
_cod_database_code               7250795
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C17H16N2O2
_shelx_estimated_absorpt_t_max   0.984
_shelx_estimated_absorpt_t_min   0.980
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1C,H1D), C3(H3A,H3B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C16(H16), C15(H15), C14(H14)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_shelx_res_checksum              76129
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.124
_oxdiff_exptl_absorpt_empirical_full_min 0.888