2-({[(2<i>S</i>)-1-Hydroxy-1,1,3-triphenylpropan-2-yl]imino}methyl)-4,6-bis(4-methylphenyl)phenol
Show, Veronica L.; Fok, Emily Y.; Johnson, Adam R.; IUCrData 5 (2020) x201576–; doi:10.1107/S241431462001576X

data_1559703
_publ_section_title
;
 2-({[(2<i>S</i>)-1-Hydroxy-1,1,3-triphenylpropan-2-yl]imino}methyl)-4,6-bis(4-methylphenyl)phenol
;
_journal_coeditor_code           SJ4216
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x201576
_journal_paper_doi               10.1107/S241431462001576X
_journal_volume                  5
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_iupac          'C42 H37 N O2'
_chemical_formula_moiety         'C42 H37 N O2'
_chemical_formula_sum            'C42 H37 N O2'
_chemical_formula_weight         587.72
_chemical_name_systematic
2-({[(2<i>S</i>)-1-Hydroxy-1,1,3-triphenylpropan-2-yl]imino}methyl)-4,6-bis(4-methylphenyl)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     dual
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
 (Dolomanov <i>et al.</i>, 2009)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2554(3)
_cell_length_b                   11.5721(4)
_cell_length_c                   31.9214(10)
_cell_measurement_reflns_used    14764
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.7780
_cell_measurement_theta_min      1.9190
_cell_volume                     3418.92(19)
_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)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
and <i>CrystalMaker</i> (Palmer, 2020)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  '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  0.0742
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            88879
_diffrn_reflns_theta_full        25.122
_diffrn_reflns_theta_max         25.122
_diffrn_reflns_theta_min         2.174
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlisPro (Rigaku OD, 2019) and ABSPACK (Rigaku OD, 2017)]
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.108
_refine_diff_density_max         0.119
_refine_diff_density_min         -0.109
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1229 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(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0556P)^2^+0.0355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                3835
_reflns_number_total             6086
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4216sup1.cif
_cod_data_source_block           I
_cod_database_code               1559703
_cod_database_fobs_code          1559703