Crystal structure of (Z)-2-bromo-3-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-phenylprop-2-en-1-one, C23H27BrO2
Khalilov, Ali N.; Asgarova, Ayten R.; Gurbanov, Atash V.; Maharramov, Abel M.; Nagiyev, Farid N.; Brito, Iván; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 1019–1020; doi:10.1515/ncrs-2018-0144

data_8106383
_publ_section_title
;
 Crystal structure of
 (Z)-2-bromo-3-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-phenylprop-2-en-1-one,
 C23H27BrO2
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1019
_journal_page_last               1020
_journal_paper_doi               10.1515/ncrs-2018-0144
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C23 H27 Br O2'
_chemical_formula_sum            'C23 H27 Br O2'
_chemical_formula_weight         415.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 97.683(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3200(18)
_cell_length_b                   15.905(3)
_cell_length_c                   12.913(2)
_cell_measurement_reflns_used    7894
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.22
_cell_measurement_theta_min      2.37
_cell_volume                     2100.5(6)
_computing_cell_refinement       'Bruker SAINT [7]'
_computing_data_collection       'Bruker APEX2 [7]'
_computing_data_reduction        'Bruker SAINT [7]'
_computing_molecular_graphics    'OLEX2 (Dolomanov, et al. 2009) [9]'
_computing_publication_material  'Bruker SHELXTL  [8]'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)[8]'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)[8]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21854
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.042
_exptl_absorpt_coefficient_mu    1.970
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4591
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0428P)^2^+0.9490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0872
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3732
_reflns_number_total             4591
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0144_suppl.cif
_cod_data_source_block           NEW
_cod_original_cell_volume        2100.6(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8106383
_shelx_estimated_absorpt_t_min   0.731
_shelx_estimated_absorpt_t_max   0.757
_shelx_res_checksum              32829
_shelx_hkl_checksum              37590
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n