Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-4-amino-<i>N</i>'-[1-(4-methylphenyl)ethylidene]benzohydrazide
Sivajeyanthi, Palaniyappan; Jeevaraj, Muthaiah; Edison, Bellarmin; Balasubramani, Kasthuri; Acta Crystallographica Section E 73 (2017) 1029–1032; doi:10.1107/S205698901700857X

data_2242179
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (<i>E</i>)-4-amino-<i>N</i>'-[1-(4-methylphenyl)ethylidene]benzohydrazide
;
_journal_coeditor_code           ZS2381
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1029
_journal_page_last               1032
_journal_paper_doi               10.1107/S205698901700857X
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C16 H17 N3 O'
_chemical_formula_moiety         'C16 H17 N3 O'
_chemical_formula_sum            'C16 H17 N3 O'
_chemical_formula_weight         267.33
_chemical_name_systematic
;
(<i>E</i>)-4-Amino-<i>N</i>'-[1-(4-methylphenyl)ethylidene]benzohydrazide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.7011(4)
_cell_length_b                   15.4836(10)
_cell_length_c                   16.2128(10)
_cell_measurement_reflns_used    6816
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      48.974
_cell_measurement_theta_min      5.025
_cell_volume                     1431.16(16)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae et al.,
2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1993)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17427
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.9842
_exptl_absorpt_correction_T_min  0.9764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.199
_refine_ls_abs_structure_details
;
Flack (1983), 1489 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.6(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0847P)^2^+0.1161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                2784
_reflns_number_total             3501
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2381sup1.cif
_cod_data_source_block           I
_cod_database_code               2242179
_cod_database_fobs_code          2242179