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_2312280
_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          'C7 H4 Cl1 N1 O4, C10 H13 N3 O1'
_chemical_formula_moiety         'C7 H4 Cl1 N1 O4, C10 H13 N3 O1'
_chemical_formula_sum            'C17 H17 Cl N4 O5'
_chemical_formula_weight         392.79
_chemical_name_systematic
;
<i>N</i>'-(Butan-2-ylidene)pyridine-4-carbohydrazide;
2-chloro-4-nitrobenzoic acid
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
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_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_cell_angle_beta                 111.081(2)
_cell_angle_gamma                90
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_cell_length_a                   7.2682(3)
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_cell_length_c                   7.6124(3)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.79
_cell_measurement_theta_min      2.39
_cell_volume                     1759.27(13)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
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SAINT-Plus (Bruker, 2012)
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ORTEP-3 for Windows (Farrugia, 2012) and <i>Mercury</i> (Macrae
<i>et al.</i>, 2020)
;
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;
WinGX (Farrugia, 2012) and <i>XPREP</i> (Bruker, 2012)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      173(2)
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_exptl_crystal_colour            colourless
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+0.7134P] where P=(Fo^2^+2Fc^2^)/3'
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