Cinnamic acid hydrogen bonds to isoniazid and <i>N</i>'-(propan-2-ylidene)isonicotinohydrazide, an <i>in situ</i> reaction product of isoniazid and acetone
Sarcevica, Inese; Orola, Liana; Veidis, Mikelis V.; Belyakov, Sergey; Acta Crystallographica Section C 70 (2014) 392–395; doi:10.1107/S2053229614003684

data_2019453
_publ_section_title
;
 Cinnamic acid hydrogen bonds to isoniazid and
 <i>N</i>'-(propan-2-ylidene)isonicotinohydrazide, an <i>in situ</i>
 reaction product of isoniazid and acetone
;
_journal_coeditor_code           CU3047
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              392
_journal_page_last               395
_journal_paper_doi               10.1107/S2053229614003684
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C6 H7 N3 O , C9 H8 O2'
_chemical_formula_moiety         'C6 H7 N3 O, C9 H8 O2'
_chemical_formula_sum            'C15 H15 N3 O3'
_chemical_formula_weight         285.30
_chemical_melting_point          399
_chemical_name_common
;
Cinnamic acid--isoniazid (1/1)
;
_chemical_name_systematic
;
Cinnamic acid--pyridine-4-carbohydrazide (1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                95.1691(11)
_cell_angle_beta                 101.1111(11)
_cell_angle_gamma                98.6376(17)
_cell_formula_units_Z            2
_cell_length_a                   6.4872(2)
_cell_length_b                   8.1478(4)
_cell_length_c                   13.56030(11)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     690.08(4)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4637
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0537P)^2^+0.1682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                2430
_reflns_number_total             3145
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cu3047sup1.cif
_cod_data_source_block           1
_cod_database_code               2019453
_cod_database_fobs_code          2019453