Crystal structure of (E)-2,6-di-tert-butyl-4-{[2-(2,4-dinitrophenyl)hydrazinylidene]methyl}phenol
Faizi, Md. Serajul Haque; Dege, Necmi; Haque, Ashanul; Kalibabchuk, Valentina A.; Cemberci, Mustafa; Acta Crystallographica Section E Crystallographic Communications 73 (2017) 96–; doi:10.1107/S2056989016020107

data_2020703
_publ_section_title
;
 Crystal structure of
 (E)-2,6-di-tert-butyl-4-{[2-(2,4-dinitrophenyl)hydrazinylidene]methyl}phenol
;
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              96
_journal_paper_doi               10.1107/S2056989016020107
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C21 H26 N4 O5'
_chemical_formula_moiety         'C21 H26 N4 O5'
_chemical_formula_sum            'C21 H26 N4 O5'
_chemical_formula_weight         414.46
_chemical_name_systematic
(<i>E</i>)-2,6-Di-<i>tert</i>-butyl-4-{[2-(2,4-dinitrophenyl)hydrazinylidene]methyl}phenol
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.7651(10)
_cell_length_b                   6.9193(4)
_cell_length_c                   17.2590(10)
_cell_measurement_reflns_used    6871
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.23
_cell_measurement_theta_min      1.09
_cell_volume                     2240.9(2)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
<i>SHELXL2016/4</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1047
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14854
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         1.603
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.9941
_exptl_absorpt_correction_T_min  0.9815
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2270
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1842
_refine_ls_R_factor_gt           0.0712
_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^)+(0.0904P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.2146
_reflns_number_gt                912
_reflns_number_total             2270
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5340sup1.cif
_cod_data_source_block           I
_cod_database_code               2020703
_cod_database_fobs_code          2020703
_shelx_hkl_checksum              79722
_shelx_res_checksum              872