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_2312277
_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, C11 H8 O2'
_chemical_formula_moiety         'C10 H13 N3 O, C11 H8 O2'
_chemical_formula_sum            'C21 H21 N3 O3'
_chemical_formula_weight         363.41
_chemical_name_systematic
;
<i>N</i>'-(Butan-2-ylidene)pyridine-4-carbohydrazide;
1-naphthoic acid
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_beta                 112.512(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4355(13)
_cell_length_b                   34.195(6)
_cell_length_c                   7.7242(14)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.92
_cell_volume                     1814.3(6)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and <i>Mercury</i> (Macrae
<i>et al.</i>, 2020)
;
_computing_publication_material
;
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)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            35501
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.324
_diffrn_reflns_theta_min         3.368
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.281
_exptl_crystal_size_min          0.124
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_refine_ls_number_reflns         4511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0637P)^2^+1.0375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1419
_reflns_number_gt                3552
_reflns_number_total             4511
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           izbt1nta
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_cod_database_code               2312277
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_cod_database_fobs_code 2312277