Emphasis on pharmaceutically acceptable solvates: linking solubility with isostructurality for better drug design
Mudda, Ramesh Reddy; Devarapalli, Ramesh; Bollineni, Manjunath; Das, Arijit; Chennuru, Ramanaiah; CrystEngComm 27 (2025) 7562–7574; doi:10.1039/D5CE00633C

data_7251045
_publ_section_title
;
 Emphasis on pharmaceutically acceptable solvates: linking solubility with
 isostructurality for better drug design
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              7562
_journal_page_last               7574
_journal_paper_doi               10.1039/D5CE00633C
_journal_volume                  27
_journal_year                    2025
_chemical_absolute_configuration unk
_chemical_formula_moiety         '2(C26 H24 N7 O2), 2(C4 H3 O4), 3(H2 O)'
_chemical_formula_sum            'C60 H60 N14 O15'
_chemical_formula_weight         1217.22
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-12-31
_audit_creation_method
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_audit_update_record
;
2024-12-31 deposited with the CCDC.	2025-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                78.722(3)
_cell_angle_beta                 79.352(3)
_cell_angle_gamma                69.659(5)
_cell_formula_units_Z            1
_cell_length_a                   9.5583(5)
_cell_length_b                   9.5900(5)
_cell_length_c                   17.1147(5)
_cell_measurement_reflns_used    9160
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      68.3000
_cell_measurement_theta_min      2.6550
_cell_volume                     1430.89(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_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    -25.00  44.00   0.50    4.00    --   40.33 -39.00 -73.00  138
  2  \w     18.00  79.00   0.50    4.00    --   40.33-104.00  30.00  122
  3  \w     41.00  99.00   0.50    4.00    --   40.33-138.00 120.00  116
  4  \w     44.00 127.00   0.50   16.00    --   96.67-145.00  60.00  166
  5  \w     41.00  99.00   0.50    4.00    --   40.33-138.00 -60.00  116
  6  \w     44.00 127.00   0.50   16.00    --   96.67-145.00 -30.00  166
  7  \w     44.00 127.00   0.50   16.00    --   96.67-145.00  90.00  166
  8  \w     30.00  57.00   0.50   16.00    --   96.67 -50.00  30.00   54
  9  \w     29.00  68.00   0.50   16.00    --   96.67 -59.00   0.00   78
 10  \w     30.00  57.00   0.50   16.00    --   96.67 -50.00 -60.00   54
 11  \w     29.00  68.00   0.50   16.00    --   96.67 -59.00-120.00   78
 12  \w     30.00  57.00   0.50   16.00    --   96.67 -50.00-180.00   54
 13  \w     29.00  83.00   0.50   16.00    --   96.67 -68.00-180.00  108
 14  \w     30.00 109.00   0.50   16.00    --   96.67-117.00-150.00  158
 15  \w     28.00 105.00   0.50   16.00    --   96.67 -77.00-180.00  154
 16  \w     83.00 164.00   0.50   16.00    --   96.67  33.00-150.00  162
 17  \w     99.00 164.00   0.50   16.00    --   96.67 117.00-120.00  130
 18  \w     81.00 164.00   0.50   16.00    --   96.67 145.00   0.00  166
 19  \w     81.00 163.00   0.50   16.00    --   96.67  39.00  80.00  164
 20  \w     81.00 164.00   0.50   16.00    --   96.67 145.00  90.00  166
 21  \w     83.00 164.00   0.50   16.00    --   96.67  33.00 -30.00  162
 22  \w     83.00 164.00   0.50   16.00    --   96.67  33.00 150.00  162
 23  \w     29.00  83.00   0.50   16.00    --   96.67 -68.00  90.00  108
 24  \w     25.00 106.00   0.50    4.00    --   40.33  39.00  80.00  162
 25  \w    -31.00  30.00   0.50    4.00    --  -40.33  25.00-120.00  122
 26  \w    -47.00 -15.00   0.50   16.00    --  -82.50  42.00-180.00   64
 27  \w    -47.00 -15.00   0.50   16.00    --  -82.50  42.00-150.00   64
 28  \w    -47.00 -15.00   0.50   16.00    --  -82.50  42.00-120.00   64
 29  \w   -106.00 -25.00   0.50    4.00    --  -40.33 -39.00 -73.00  162
 30  \w    -35.00  24.00   0.50    4.00    --   40.33 -12.00   0.00  118
 31  \w    -30.00  31.00   0.50    4.00    --   40.33 -25.00 150.00  122
 32  \w    -44.00  26.00   0.50    4.00    --  -40.33  39.00  80.00  140
 33  \w    -44.00 -16.00   0.50   16.00    --  -82.50  39.00  80.00   56
 34  \w    -68.00 -14.00   0.50   16.00    --  -82.50  59.00 120.00  108
 35  \w    -84.00 -15.00   0.50   16.00    --  -82.50 117.00 150.00  138
 36  \w   -108.00 -17.00   0.50    4.00    --  -40.33 -64.00 120.00  182
 37  \w   -109.00 -70.00   0.50    4.00    --  -40.33 -77.00 -90.00   78
 38  \w   -109.00 -13.00   0.50    4.00    --  -40.33 -77.00-150.00  192
 39  \w   -148.00 -67.00   0.50   16.00    --  -82.50 -39.00 -73.00  162
;
_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      -0.0306576000
_diffrn_orient_matrix_UB_12      -0.1087416000
_diffrn_orient_matrix_UB_13      -0.0448900000
_diffrn_orient_matrix_UB_21      0.1667014000
_diffrn_orient_matrix_UB_22      -0.0982042000
_diffrn_orient_matrix_UB_23      -0.0029982000
_diffrn_orient_matrix_UB_31      -0.0360552000
_diffrn_orient_matrix_UB_32      -0.0923220000
_diffrn_orient_matrix_UB_33      0.0808482000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12545
_diffrn_reflns_theta_full        66.60
_diffrn_reflns_theta_max         66.60
_diffrn_reflns_theta_min         4.97
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
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    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_coef       0.0024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         6570
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+1.2214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                6424
_reflns_number_total             6570
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5ce00633c2.cif
_cod_data_source_block           am-i
_cod_depositor_comments
'Adding full bibliography for 7251045--7251046.cif.'
_cod_original_cell_volume        1430.89(11)
_cod_database_code               7251045
_chemical_oxdiff_formula         'C H N O'
_chemical_oxdiff_usercomment     100K
_diffrn_oxdiff_digest_frames
;
01d309e7bb1827ae14e19080ae4731f90e000250501
;
_diffrn_oxdiff_digest_hkl
;
01138573ad47d00c089eaabdc25c15e2f15e7a
;
_reflns_odcompleteness_completeness 93.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Others
 Fixed Sof: H50A(0.6) H50B(0.6) H50C(0.4) H50D(0.4) H52A(0.6) H52B(0.6)
 H52C(0.4) H52D(0.4) C51B(0.6) H51A(0.6) H51B(0.6) C51A(0.4) H51C(0.4)
 H51D(0.4) O15A(0.7) H15A(0.7) H15B(0.7) O15B(0.3) H15C(0.3) H15D(0.3)
 Fixed Uiso: H9(0.051) H12(0.039) H13A(0.039) H13B(0.039) H31(0.102)
 H32(0.087) H34(0.069) H35(0.09) H38(0.041) H39(0.037) H41(0.04) H42(0.043)
 H47(0.042) H48(0.04) H49(0.047) H50A(0.062) H50B(0.062) H50C(0.062)
 H50D(0.062) H52A(0.06) H52B(0.06) H52C(0.06) H52D(0.06) H56A(0.077)
 H56B(0.077) H56C(0.077) H51A(0.044) H51B(0.044) H51C(0.055) H51D(0.055)
 H2(0.043) H5(0.038) H6A(0.038) H6B(0.038) H1(0.053) H2A(0.052) H4(0.045)
 H5A(0.05) H8(0.042) H9A(0.038) H11(0.039) H12A(0.039) H17(0.042) H18(0.04)
 H19(0.046) H20A(0.077) H20B(0.077) H21A(0.074) H21B(0.074) H22A(0.059)
 H22B(0.059) H26A(0.104) H26B(0.104) H26C(0.104) H3(0.053) H28(0.041)
 H29(0.038) H9B(0.048) H58(0.04) H59(0.038) H13C(0.158) H13D(0.158) H15A(0.188)
 H15B(0.188) H15C(0.078) H15D(0.078) H14A(0.143) H14B(0.143)
 Fixed X: H9(0.716499) H12(0.394) H13A(0.5143) H13B(0.558101) H31(0.9609)
 H32(0.851201) H34(0.876699) H35(0.974499) H38(0.5496) H39(0.4511) H41(0.7388)
 H42(0.8323) H47(0.286599) H48(0.2973) H49(0.325901) H50A(0.611001)
 H50B(0.5469) H50C(0.5036) H50D(0.613701) H52A(0.4527) H52B(0.318101)
 H52C(0.3491) H52D(0.3807) H56A(-0.0185) H56B(-0.132799) H56C(-0.148299)
 H51A(0.423201) H51B(0.5728) H51C(0.5828) H51D(0.591901) H2(0.768001)
 H5(0.0811) H6A(0.244499) H6B(0.3041) H1(1.1797) H2A(1.058801) H4(0.954)
 H5A(1.1314) H8(0.6768) H9A(0.482399) H11(0.2623) H12A(0.4582) H17(-0.0572)
 H18(-0.0754) H19(-0.083401) H20A(-0.0774) H20B(-0.217) H21A(-0.090401) H21B(-
 0.1619) H22A(0.068501) H22B(0.141601) H26A(0.5906) H26B(0.4685) H26C(0.4999)
 H3(0.173) H28(0.1399) H29(0.0772) H9B(0.6904) H58(0.5296) H59(0.3928)
 H13C(0.428901) H13D(0.5403) H15A(0.682301) H15B(0.764) H15C(0.8307)
 H15D(0.8014) H14A(0.8156) H14B(0.7075)
 Fixed Y: H9(0.9129) H12(0.171801) H13A(0.3315) H13B(0.4279) H31(1.331901)
 H32(1.1869) H34(1.1454) H35(1.312301) H38(0.820001) H39(0.633901)
 H41(0.508301) H42(0.6998) H47(0.0576) H48(0.1078) H49(0.1874) H50A(0.191401)
 H50B(0.056399) H50C(0.084499) H50D(0.121501) H52A(0.4418) H52B(0.4159)
 H52C(0.334399) H52D(0.4821) H56A(0.8695) H56B(0.9057) H56C(0.7986)
 H51A(0.1444) H51B(0.1855) H51C(0.3569) H51D(0.2556) H2(0.695601) H5(0.4519)
 H6A(0.5793) H6B(0.584399) H1(0.984699) H2A(0.9316) H4(0.778399) H5A(0.9023)
 H8(0.5192) H9A(0.4267) H11(0.6393) H12A(0.725) H17(0.305201) H18(0.2469)
 H19(0.2333) H20A(0.463901) H20B(0.4121) H21A(0.349) H21B(0.236899)
 H22A(0.0799) H22B(0.2092) H26A(-0.2894) H26B(-0.351999) H26C(-0.2147)
 H3(0.837399) H28(0.753201) H29(0.5839) H9B(0.1706) H58(0.0312) H59(0.027101)
 H13C(0.8372) H13D(0.7137) H15A(0.9383) H15B(0.823201) H15C(0.647201)
 H15D(0.793) H14A(0.4738) H14B(0.5857)
 Fixed Z: H9(0.3569) H12(0.482499) H13A(0.49) H13B(0.4168) H31(0.381801)
 H32(0.475499) H34(0.211901) H35(0.246799) H38(0.352) H39(0.3514) H41(0.155601)
 H42(0.1525) H47(0.418301) H48(0.2821) H49(0.149) H50A(0.0727) H50B(0.088201)
 H50C(0.0514) H50D(0.097) H52A(-0.0221) H52B(-0.052601) H52C(-0.046) H52D(-
 0.0378) H56A(-0.0913) H56B(-0.0137) H56C(-0.067801) H51A(-0.020401) H51B(-
 0.0515) H51C(0.0174) H51D(-0.0468) H2(-0.356899) H5(-0.468699) H6A(-0.4756)
 H6B(-0.401999) H1(-0.4022) H2A(-0.491699) H4(-0.222601) H5A(-0.2663) H8(-
 0.3425) H9A(-0.338099) H11(-0.148899) H12A(-0.1508) H17(-0.404799) H18(-
 0.2686) H19(-0.131999) H20A(-0.055401) H20B(-0.055401) H21A(0.0712)
 H21B(0.051201) H22A(0.0598) H22B(0.0323) H26A(0.0134) H26B(0.067901)
 H26C(0.0891) H3(0.3627) H28(0.191701) H29(0.2751) H9B(0.650001) H58(0.819)
 H59(0.736599) H13C(0.5676) H13D(0.539399) H15A(0.4723) H15B(0.5254)
 H15C(0.4928) H15D(0.507) H14A(0.476398) H14B(0.5157)
;
_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 1.729
_oxdiff_exptl_absorpt_empirical_full_min 0.646