Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-2-[2-(2-amino-1-cyano-2-oxo-ethyl-idene)hydrazin-1-yl]benzoic acid <i>N</i>,<i>N</i>-di-methylformamide monosolvate.
Hajiyeva, Sevinc R.; Huseynov, Fatali E.; Atioğlu, Zeliha; Akkurt, Mehmet; Bhattarai, Ajaya; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 110–116; doi:10.1107/S2056989023011118

data_2023001
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (<i>E</i>)-2-[2-(2-amino-1-cyano-2-oxo-ethyl-idene)hydrazin-1-yl]benzoic
 acid <i>N</i>,<i>N</i>-di-methylformamide monosolvate.
;
_journal_coeditor_code           EJ2001
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              110
_journal_page_last               116
_journal_paper_doi               10.1107/S2056989023011118
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C10 H8 N4 O3, C3 H7 N O'
_chemical_formula_moiety         'C10 H8 N4 O3, C3 H7 N O'
_chemical_formula_sum            'C13 H15 N5 O4'
_chemical_formula_weight         305.30
_chemical_name_systematic
;
(<i>E</i>)-2-[2-(2-Amino-1-cyano-2-oxoethylidene)hydrazin-1-yl]benzoic acid
<i>N</i>,<i>N</i>-dimethylformamide monosolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                96.651(4)
_cell_angle_beta                 96.960(3)
_cell_angle_gamma                90.548(3)
_cell_formula_units_Z            4
_cell_length_a                   7.9481(7)
_cell_length_b                   12.8523(13)
_cell_length_c                   14.8737(15)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      2.24
_cell_volume                     1497.6(3)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
<i>APEX4</i> (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON 100 detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            51380
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.450
_diffrn_reflns_theta_min         2.582
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0632
_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^)+(0.0525P)^2^+1.4706P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1856
_reflns_number_gt                4113
_reflns_number_total             6106
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ej2001sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023001.cif.'
_cod_database_code               2023001
_cod_database_fobs_code          2023001
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.985
_shelx_hkl_checksum              89698
_shelx_res_checksum              91018