Iron-Catalyzed Selective Etherification and Transetherification Reactions Using Alcohols.
Sahoo, Prakash Kumar; Gawali, Suhas Shahaji; Gunanathan, Chidambaram; ACS omega 3 (2018) 124–136; doi:10.1021/acsomega.7b01705

data_4515912
_publ_section_title
;
 Iron-Catalyzed Selective Etherification and Transetherification Reactions
 Using Alcohols.
;
_journal_issue                   1
_journal_name_full               'ACS omega'
_journal_page_first              124
_journal_page_last               136
_journal_paper_doi               10.1021/acsomega.7b01705
_journal_volume                  3
_journal_year                    2018
_chemical_formula_moiety         'C26 H22 O'
_chemical_formula_sum            'C26 H22 O'
_chemical_formula_weight         350.43
_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   geom
_audit_creation_date             2017-12-06
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2015.07.23 svn.r3196 for OlexSys, GUI svn.r5077)
;
_cell_angle_alpha                90
_cell_angle_beta                 104.891(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2774(3)
_cell_length_b                   22.6668(7)
_cell_length_c                   9.8223(3)
_cell_measurement_reflns_used    5777
_cell_measurement_temperature    298
_cell_measurement_theta_max      24.67
_cell_measurement_theta_min      2.44
_cell_volume                     1996.15(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0293
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21445
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.803
_diffrn_reflns_theta_max         25.803
_diffrn_reflns_theta_min         1.797
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0801 before and 0.0379 after correction.
The Ratio of minimum to maximum transmission is 0.9251.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.108
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.032
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0523P)^2^+0.1811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1071
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2736
_reflns_number_total             3810
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao7b01705_si_002.cif
_cod_data_source_block           cg_ps_141
_cod_database_code               4515912
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C14(H14)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C20(H20), C26(H26), C2(H2), C13(H13), C6(H6), C22(H22), C10(H10),
 C19(H19), C3(H3), C16(H16), C11(H11), C25(H25), C18(H18), C4(H4), C12(H12),
 C5(H5), C24(H24), C23(H23), C17(H17)
;
_shelx_shelxl_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'