Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-2,4-di-<i>tert</i>-butyl-6-[(3-chloro-4-methylphenylimino)methyl]phenol
Kansiz, Sevgi; Macit, Mustafa; Dege, Necmi; Pavlenko, Vadim A.; Acta Crystallographica Section E 74 (2018) 1887–1890; doi:10.1107/S2056989018016377

data_2242763
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (<i>E</i>)-2,4-di-<i>tert</i>-butyl-6-[(3-chloro-4-methylphenylimino)methyl]phenol
;
_journal_coeditor_code           XU5948
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1887
_journal_page_last               1890
_journal_paper_doi               10.1107/S2056989018016377
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C22 H28 Cl N O'
_chemical_formula_moiety         'C22 H28 Cl N O'
_chemical_formula_sum            'C22 H28 Cl N O'
_chemical_formula_weight         357.90
_chemical_name_systematic
(<i>E</i>)-2,4-di-<i>tert</i>-butyl-6-[(3-chloro-4-methylphenylimino)methyl]phenol
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 93.425(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6753(10)
_cell_length_b                   7.0072(6)
_cell_length_c                   15.3749(13)
_cell_measurement_reflns_used    5548
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.71
_cell_measurement_theta_min      2.11
_cell_volume                     1040.51(17)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED (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
;
<i>SHELXL2017/1</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXLXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.986
_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  0.0280
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5895
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.495
_diffrn_reflns_theta_min         2.109
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  0.9401
_exptl_absorpt_correction_T_min  0.8794
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_description       prism
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.740
_exptl_crystal_size_mid          0.650
_exptl_crystal_size_min          0.480
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0964P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1681
_reflns_number_gt                1298
_reflns_number_total             2300
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu5948sup1.cif
_cod_data_source_block           I
_cod_database_code               2242763
_cod_database_fobs_code          2242763
_shelx_hkl_checksum              10327
_shelx_res_checksum              23546