Exploring novel cocrystals of milrinone: a cardioprotective drug combined with nutraceuticals and an NSAID
Kenguva, Gowtham; Rekha Rout, Smruti; Shaikh, Tabrez R.; Baidya, Debjani; Shelke, Nikita; Sanphui, Palash; Dandela, Rambabu; CrystEngComm 27 (2025) 138–145; doi:10.1039/D4CE00990H

data_7249642
_publ_section_title
;
 Exploring novel cocrystals of milrinone: a cardioprotective drug combined
 with nutraceuticals and an NSAID
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              138
_journal_page_last               145
_journal_paper_doi               10.1039/D4CE00990H
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C12 H9 N3 O, C14 H12 O3, H2 O'
_chemical_formula_sum            'C26 H23 N3 O5'
_chemical_formula_weight         457.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-08-05
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-21 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.145(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.1866(13)
_cell_length_b                   14.7266(16)
_cell_length_c                   26.278(3)
_cell_measurement_reflns_used    8201
_cell_measurement_temperature    298
_cell_measurement_theta_max      50
_cell_measurement_theta_min      3
_cell_volume                     4656.1(9)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer equipped with PHOTON II detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1159
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            68168
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.412
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         8201
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0981P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1847
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4311
_reflns_number_total             8201
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00990h2.cif
_cod_data_source_block           mln_resv_0m
_cod_depositor_comments
'Adding full bibliography for 7249640--7249642.cif.'
_cod_original_cell_volume        4656.0(8)
_cod_database_code               7249642
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.985
_shelx_estimated_absorpt_t_min   0.982
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
N5 \\sim C51: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
3. Rigid body (RIGU) restrains
 N5, C51
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Riding coordinates:
 O9(H9A,H9B)
4.b Free rotating group:
 O10(H10A,H10B)
4.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C36(H36), C48(H48), C49(H49), C2(H2A), C5(H5), C7(H7A),
 C9(H9), C11(H11), C13(H13), C17(H17), C22(H22), C25(H25), C27(H27), C28(H28),
 C29(H29), C35(H35), C41(H41), C43(H43), C45(H45), C46(H46), C47(H47), C3(H3A),
 C21(H21), C23(H23), C33(H33), C34(H34)
4.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C39(H39A,H39B,H39C)
4.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O3(H3), O5(H5A), O6(H6), O7(H7), O8(H8)
;
_shelx_res_checksum              52405
_shelx_hkl_checksum              76850
_olex2_submission_special_instructions 'No special instructions were received'