Crystal structure and Hirshfeld surface analysis of 2,2'-[(3,5-di-<i>tert</i>-butyl-4-hy-droxy-phen-yl)methanedi-yl]bis-(3-hy-droxy-5,5-di-methyl-cyclo-hex-2-en-1-one).
Khalilov, Ali N.; Khrustalev, Victor N.; Aleksandrova, Larissa V.; Akkurt, Mehmet; Rzayev, Rovnag M.; Bhattarai, Ajaya; Mamedov, İbrahim G; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 436–440; doi:10.1107/S2056989023003171

data_2022747
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 2,2'-[(3,5-di-<i>tert</i>-butyl-4-hy-droxy-phen-yl)methanedi-yl]bis-(3-hy-droxy-5,5-di-methyl-cyclo-hex-2-en-1-one).
;
_journal_coeditor_code           ZN2027
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              436
_journal_page_last               440
_journal_paper_doi               10.1107/S2056989023003171
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C31 H44 O5'
_chemical_formula_moiety         'C31 H44 O5'
_chemical_formula_sum            'C31 H44 O5'
_chemical_formula_weight         496.66
_chemical_name_systematic
2,2'-[(3,5-Di-<i>tert</i>-butyl-4-hydroxyphenyl)methanediyl]bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one)
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 98.4293(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.40591(9)
_cell_length_b                   10.98934(10)
_cell_length_c                   20.58063(17)
_cell_measurement_reflns_used    41183
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.753
_cell_measurement_theta_min      3.578
_cell_volume                     2775.50(4)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)
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_computing_data_reduction
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CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)
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_computing_molecular_graphics
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ORTEP-3 for Windows (Farrugia, 2012)
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_computing_publication_material
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PLATON (Spek, 2020)
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_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            61789
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.899
_diffrn_reflns_theta_min         3.602
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.362
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+0.9674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                5540
_reflns_number_total             5870
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zn2027sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022747.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022747
_cod_database_fobs_code          2022747
_shelx_estimated_absorpt_t_min   0.820
_shelx_estimated_absorpt_t_max   0.896
_shelx_hkl_checksum              53926
_shelx_res_checksum              15251
_shelxl_version_number           .2013