Enhanced solubility, permeability, and tabletability of nicorandil by salt and cocrystal formation
Mannava, M. K. Chaitanya; Gunnam, Anilkumar; Lodagekar, Anurag; Shastri, Nalini R.; Nangia, Ashwini K.; Solomon, K. Anand; CrystEngComm 23 (2021) 227–237; doi:10.1039/D0CE01316A

data_7241532
_publ_section_title
;
 Enhanced solubility, permeability, and tabletability of nicorandil by
 salt and cocrystal formation
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              227
_journal_page_last               237
_journal_paper_doi               10.1039/D0CE01316A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C8 H9 N3 O4, C4 H7 O2'
_chemical_formula_sum            'C12 H16 N3 O6'
_chemical_formula_weight         298.28
_chemical_melting_point          357.67
_chemical_name_common            'Nicorandil-Subaric acid cocrystal'
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-08-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-08-30 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.16(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.835(2)
_cell_length_b                   23.752(5)
_cell_length_c                   8.939(2)
_cell_measurement_reflns_used    4625
_cell_measurement_temperature    298
_cell_measurement_theta_max      3.42
_cell_measurement_theta_min      24.92
_cell_volume                     1423.8(6)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.1054
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13448
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.021
_diffrn_reflns_theta_min         2.887
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       plate
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0606
_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^)+(0.0791P)^2^+0.1582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1635
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1411
_reflns_number_total             2491
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01316a2.cif
_cod_data_source_block           NCR_SBA
_cod_depositor_comments
'Adding full bibliography for 7241531--7241532.cif.'
_cod_database_code               7241532
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.989
_shelx_estimated_absorpt_t_min   0.978
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5)
2.d Tetrahedral OH refined with riding coordinates:
 O9(H9)
;
_shelx_res_checksum              25074
_olex2_submission_special_instructions 'No special instructions were received'