4,4'-Methylenebis[<i>N</i>-(2-hydroxy-3-methoxybenzylidene)-2,6-diisopropylaniline]
Prapakaran, Tulasi; Murugavel, Ramaswamy; IUCrData 7 (2022) x220793–; doi:10.1107/S2414314622007933

data_1567534
_publ_section_title
;
 4,4'-Methylenebis[<i>N</i>-(2-hydroxy-3-methoxybenzylidene)-2,6-diisopropylaniline]
;
_journal_coeditor_code           BV4044
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x220793
_journal_paper_doi               10.1107/S2414314622007933
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac          'C41 H50 N2 O4'
_chemical_formula_moiety         'C41 H50 N2 O4'
_chemical_formula_sum            'C41 H50 N2 O4'
_chemical_formula_weight         634.83
_chemical_name_systematic
4,4'-Methylenebis[<i>N</i>-(2-hydroxy-3-methoxybenzylidene)-2,6-diisopropylaniline]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                101.541(2)
_cell_angle_beta                 97.341(2)
_cell_angle_gamma                92.928(2)
_cell_formula_units_Z            2
_cell_length_a                   6.01550(10)
_cell_length_b                   16.5935(3)
_cell_length_c                   19.2093(3)
_cell_measurement_reflns_used    9193
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      31.1120
_cell_measurement_theta_min      2.2940
_cell_volume                     1857.47(6)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2017)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2017)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2017)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2015 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2015 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn 724+'
_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  0.0197
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14358
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.513
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2017)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_description       needle
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         6528
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0537P)^2^+0.6230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                5207
_reflns_number_total             6528
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bv4044sup1.cif
_cod_data_source_block           I
_cod_database_code               1567534
_shelx_estimated_absorpt_t_min   0.968
_shelx_estimated_absorpt_t_max   0.993