Highly efficient intramolecular Cannizzaro reaction between 1,3-distal formyl groups at the upper rim of a cone-calix[4]arene.
Galli, Marzia; Berrocal, José Augusto; Di Stefano, Stefano; Cacciapaglia, Roberta; Mandolini, Luigi; Baldini, Laura; Casnati, Alessandro; Ugozzoli, Franco; Organic & biomolecular chemistry 10 (2012) 5109–5112; doi:10.1039/c2ob25458a

data_7152416
_publ_section_title
;
 Highly efficient intramolecular Cannizzaro reaction between 1,3-distal
 formyl groups at the upper rim of a cone-calix[4]arene.
;
_journal_issue                   26
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              5109
_journal_page_last               5112
_journal_paper_doi               10.1039/c2ob25458a
_journal_volume                  10
_journal_year                    2012
_chemical_formula_sum            'C46 H58 O11'
_chemical_formula_weight         786.92
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.773(14)
_cell_angle_beta                 69.52(3)
_cell_angle_gamma                71.78(3)
_cell_formula_units_Z            2
_cell_length_a                   14.266(8)
_cell_length_b                   13.805(4)
_cell_length_c                   12.483(3)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      11
_cell_volume                     2147.3(15)
_computing_cell_refinement       'DIPCHIGE software package 2004'
_computing_data_collection       'DIPCHIGE sofware package 2004'
_computing_data_reduction        DIFAU92
_computing_molecular_graphics    'Accelrys DS-ViewerPro 2005'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemens AED'
_diffrn_measurement_method       1KeV
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8094
_diffrn_reflns_theta_full        69.89
_diffrn_reflns_theta_max         69.89
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  1.11
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick column'
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         8094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1957P)^2^+0.1090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2518
_refine_ls_wR_factor_ref         0.2914
_reflns_number_gt                5060
_reflns_number_total             8094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ob25458a.txt
_cod_data_source_block           roma2011
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7152416