The synthesis and characterization of a series of cocrystals of an isoniazid derivative with butan-2-one and propan-2-one.
Scheepers, Matthew Clarke; Lemmerer, Andreas; Acta crystallographica. Section C, Structural chemistry 79 (2023) –; doi:10.1107/S2053229623007179

data_2312281
_publ_section_title
;
 The synthesis and characterization of a series of cocrystals of an
 isoniazid derivative with butan-2-one and propan-2-one.
;
_journal_coeditor_code           DV3024
_journal_issue                   9
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229623007179
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C10 H13 N3 O, C7 H6 O4'
_chemical_formula_moiety         'C10 H13 N3 O, C7 H6 O4'
_chemical_formula_sum            'C17 H19 N3 O5'
_chemical_formula_weight         345.35
_chemical_name_systematic
;
<i>N</i>'-(Butan-2-ylidene)pyridine-4-carbohydrazide;
2,5-dihydroxybenzoic acid
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_beta                 93.092(2)
_cell_angle_gamma                90.666(2)
_cell_formula_units_Z            4
_cell_length_a                   9.2054(3)
_cell_length_b                   11.5589(4)
_cell_length_c                   15.6268(6)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.27
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_cell_volume                     1658.74(10)
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
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SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
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SHELXT2018 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         1.763
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_refine_ls_R_factor_all          0.0872
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_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0779P)^2^+1.3095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_shelx_estimated_absorpt_t_min   0.955
_shelx_estimated_absorpt_t_max   0.986
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