Crystal structure and Hirshfeld surface analysis of <i>N</i>,<i>N</i>'-bis(3-<i>tert</i>-butyl-2-hydroxy-5-methylbenzylidene)ethane-1,2-diamine
Sen, Pinar; Kansiz, Sevgi; Golenya, Irina A.; Dege, Necmi; Acta Crystallographica Section E 74 (2018) 1147–1150; doi:10.1107/S2056989018009726

data_2242571
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 <i>N</i>,<i>N</i>'-bis(3-<i>tert</i>-butyl-2-hydroxy-5-methylbenzylidene)ethane-1,2-diamine
;
_journal_coeditor_code           XU5931
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1147
_journal_page_last               1150
_journal_paper_doi               10.1107/S2056989018009726
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C26 H36 N2 O2'
_chemical_formula_moiety         'C26 H36 N2 O2'
_chemical_formula_sum            'C26 H36 N2 O2'
_chemical_formula_weight         408.57
_chemical_name_systematic
<i>N</i>,<i>N</i>'-Bis(3-<i>tert</i>-butyl-2-hydroxy-5-methylbenzylidene)ethane-1,2-diamine
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
_cell_angle_beta                 106.892(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1124(14)
_cell_length_b                   9.8498(6)
_cell_length_c                   19.737(2)
_cell_measurement_reflns_used    8399
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      1.62
_cell_volume                     2439.1(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
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13737
_diffrn_reflns_theta_full        25.048
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         1.623
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.9896
_exptl_absorpt_correction_T_min  0.9695
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.790
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.104
_refine_diff_density_min         -0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.784
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.784
_refine_ls_R_factor_all          0.1426
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0344P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                1745
_reflns_number_total             4331
_reflns_threshold_expression     'I > 2\s(I)'
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