Crystal structure and DFT study of (<i>E</i>)-2,6-di-<i>tert</i>-butyl-4-{[2-(pyridin-2-yl)hydrazin-1-yl-idene)meth-yl}phenol.
Faizi, Md Serajul Haque; Haque, Ashanul; Dege, Mustafa; Dege, Necmi; Malysheva, Maria L.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1449–1452; doi:10.1107/S2056989017011707

data_2311406
_publ_section_title
;
 Crystal structure and DFT study of
 (<i>E</i>)-2,6-di-<i>tert</i>-butyl-4-{[2-(pyridin-2-yl)hydrazin-1-yl-idene)meth-yl}phenol.
;
_journal_coeditor_code           HG5492
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1449
_journal_page_last               1452
_journal_paper_doi               10.1107/S2056989017011707
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C20 H27 N3 O'
_chemical_formula_moiety         'C20 H27 N3 O'
_chemical_formula_sum            'C20 H27 N3 O'
_chemical_formula_weight         325.44
_chemical_name_systematic
(<i>E</i>)-2,6-Di-<i>tert</i>-butyl-4-{[2-(pyridin-2-yl)hydrazin-1-ylidene)methyl}phenol
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 91.130(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.5091(15)
_cell_length_b                   6.2270(4)
_cell_length_c                   20.2703(10)
_cell_measurement_reflns_used    10906
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.84
_cell_measurement_theta_min      1.38
_cell_volume                     3724.0(4)
_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
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick 2015a)
;
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0970
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17357
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_min         1.380
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.9939
_exptl_absorpt_correction_T_min  0.9783
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_description       Stick
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.338
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3468
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.1935
_refine_ls_R_factor_gt           0.1010
_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^)+(0.1794P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2680
_refine_ls_wR_factor_ref         0.3213
_reflns_number_gt                1430
_reflns_number_total             3468
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hg5492sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2311406
_shelx_hkl_checksum              5900
_shelx_res_checksum              45833