4-Fluoro-2-({[(2<i>R</i>)-1-hydroxy-1,1,3-triphenylpropan-2-yl]imino}methyl)phenol
Sha, Fanrui; Johnson, Adam R.; IUCrData 5 (2020) x201580–; doi:10.1107/S2414314620015801

data_1559756
_publ_section_title
;
 4-Fluoro-2-({[(2<i>R</i>)-1-hydroxy-1,1,3-triphenylpropan-2-yl]imino}methyl)phenol
;
_journal_coeditor_code           HB4369
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x201580
_journal_paper_doi               10.1107/S2414314620015801
_journal_volume                  5
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_iupac          'C28 H24 F N O2'
_chemical_formula_moiety         'C28 H24 F N O2'
_chemical_formula_sum            'C28 H24 F N O2'
_chemical_formula_weight         425.48
_chemical_name_systematic
4-Fluoro-2-({[(2<i>R</i>)-1-hydroxy-1,1,3-triphenylpropan-2-yl]imino}methyl)phenol
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0147(2)
_cell_length_b                   18.8172(4)
_cell_length_c                   20.4530(5)
_cell_measurement_reflns_used    20629
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.8260
_cell_measurement_theta_min      2.0080
_cell_volume                     2314.87(11)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
and <i>CrystalMaker</i> (Palmer, 2020)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015)
;
_computing_structure_solution
;
ShelXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hy-Pix Bantam HPC detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Mini II'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            73250
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_min         1.991
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.995
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlisPro (Rigaku OD, 2019); <i>ABSPACK</i> (Rigaku OD,
2017)]
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.226
_refine_diff_density_max         0.138
_refine_diff_density_min         -0.151
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1550 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         5721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0408P)^2^+0.2813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                4529
_reflns_number_total             5721
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4369sup1.cif
_cod_data_source_block           I
_cod_database_code               1559756
_cod_database_fobs_code          1559756
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.982