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_7250796
_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         'C25 H30 O5'
_chemical_formula_sum            'C25 H30 O5'
_chemical_formula_weight         410.49
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-09-24
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.5603(3)
_cell_length_b                   10.1414(2)
_cell_length_c                   21.5355(3)
_cell_measurement_reflns_used    15885
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.9760
_cell_measurement_theta_min      3.0160
_cell_volume                     4490.37(13)
_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  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_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    -24.00  35.00   0.50    0.58    --  -40.83  11.00-160.00  118
  2  \w   -109.00 -55.00   0.50    0.58    --  -40.83-151.00 138.00  108
  3  \w   -117.00  -4.00   0.50    0.58    --  -40.83 -11.00  26.00  226
  4  \w    -35.00  24.00   0.50    0.58    --   40.83 -11.00  26.00  118
  5  \w     47.00 109.00   0.50    0.58    --   40.83-151.00 138.00  124
  6  \w     31.00  87.00   0.50    0.58    --   40.83-121.00-150.00  112
  7  \w   -158.00 -46.00   0.50    2.34    --  -82.50 -11.00  26.00  224
  8  \w    -85.00 -18.00   0.50    2.34    --  -82.50 123.00  21.00  134
  9  \w   -146.00 -75.00   0.50    2.34    --  -82.50-121.00-150.00  142
 10  \w     52.00 128.00   0.50    2.34    --  104.00-153.00  49.00  152
 11  \w    147.00 174.00   0.50    2.34    --  104.00  11.00-160.00   54
 12  \w     41.00  76.00   0.50    2.34    --  104.00-121.00-150.00   70
 13  \w     85.00 123.00   0.50    2.34    --  104.00  11.00-160.00   76
 14  \w     82.00 108.00   0.50    2.34    --  104.00-123.00 -59.00   52
 15  \w     70.00  96.00   0.50    2.34    --  104.00-151.00 138.00   52
 16  \w    -37.00  19.00   0.50    0.58    --  -40.83  32.00-120.00  112
 17  \w    -36.00  25.00   0.50    0.58    --  -40.83  32.00 -30.00  122
 18  \w    -99.00 -56.00   0.50    0.58    --  -40.83 151.00-176.00   86
 19  \w    -81.00 -53.00   0.50    0.58    --  -40.83-153.00  49.00   56
 20  \w     17.00  42.00   0.50    0.58    --   40.83  81.00 141.31   50
 21  \w      9.00  35.00   0.50    0.58    --   40.83  94.00-136.07   52
 22  \w     53.00  78.00   0.50    0.58    --   40.83  11.00-160.00   50
 23  \w    -18.00  24.00   0.50    0.58    --   40.83 -11.00 150.00   84
 24  \w     54.00  95.00   0.50    2.34    --  104.00-133.00 150.00   82
 25  \w     38.00  97.00   0.50    2.34    --  104.00-111.00-150.00  118
 26  \w     51.00  82.00   0.50    2.34    --  104.00 -68.00-180.00   62
 27  \w     43.00  71.00   0.50    2.34    --  104.00-133.00   0.00   56
 28  \w     36.00  61.00   0.50    2.34    --  104.00 -59.00  90.00   50
 29  \w     38.00 108.00   0.50    2.34    --  104.00-111.00 -60.00  140
 30  \w     39.00  64.00   0.50    2.34    --  104.00-133.00  60.00   50
 31  \w     36.00  61.00   0.50    2.34    --  104.00 -68.00 -90.00   50
 32  \w    106.00 157.00   0.50    2.34    --  104.00  33.00  60.00  102
 33  \w     77.00 110.00   0.50    2.34    --  104.00-133.00  60.00   66
 34  \w     92.00 171.00   0.50    2.34    --  104.00  50.00   0.00  158
 35  \w     36.00  68.00   0.50    2.34    --  104.00 -59.00  60.00   64
;
_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      0.0043231000
_diffrn_orient_matrix_UB_12      -0.0503017000
_diffrn_orient_matrix_UB_13      0.0673980000
_diffrn_orient_matrix_UB_21      -0.0102280000
_diffrn_orient_matrix_UB_22      -0.1424083000
_diffrn_orient_matrix_UB_23      -0.0229615000
_diffrn_orient_matrix_UB_31      0.0740570000
_diffrn_orient_matrix_UB_32      -0.0167129000
_diffrn_orient_matrix_UB_33      -0.0071203000
_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  0.0677
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25374
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.119
_diffrn_reflns_theta_min         4.106
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36657
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_description       needle
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.00054(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0567
_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^)+(0.1077P)^2^+0.4599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.1832
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3631
_reflns_number_total             4409
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra03549j2.cif
_cod_data_source_block           4j
_cod_database_code               7250796
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C O H'
_shelx_estimated_absorpt_t_max   0.917
_shelx_estimated_absorpt_t_min   0.877
_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:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19a,H19b), C22(H22a,H22b), C15(H15a,H15b), C11(H11a,H11b)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C4(H4), C3(H3)
2.d Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C1(H1a,H1b,H1c), C14(H14a,H14b,H14c), C21(H21a,H21b,
 H21c), C24(H24a,H24b,H24c), C25(H25a,H25b,H25c)
;
_shelx_res_checksum              42879
_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 2.116
_oxdiff_exptl_absorpt_empirical_full_min 0.324