Oxyfunctionalization of calixarene quinone rings
Troisi, Francesco; Citro, Lucia; Gaeta, Carmine; Gavuzzo, Enrico; Neri, Placido; Organic Letters 10 (2008) 1393–1396; doi:10.1021/ol800090u

data_1504574
_publ_section_title
;
 Oxyfunctionalization of calixarene quinone rings
;
_journal_coden_ASTM              ORLEF7
_journal_issue                   7
_journal_name_full               'Organic Letters'
_journal_page_first              1393
_journal_page_last               1396
_journal_paper_doi               10.1021/ol800090u
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C42 H54 O10'
_chemical_formula_sum            'C42 H54 O10'
_chemical_formula_weight         718.85
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-02-28
_audit_creation_method           'SHELXL-97  and SIR2008'
_cell_angle_alpha                90.00
_cell_angle_beta                 125.30(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.45(1)
_cell_length_b                   12.501(3)
_cell_length_c                   19.027(8)
_cell_measurement_radiation      CuK\a
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      40.00
_cell_measurement_theta_min      30.00
_cell_measurement_wavelength     1.54178
_cell_volume                     3970(3)
_computing_molecular_graphics
' SIR97(Cascarano al.,Acta Cryst.,1996,A52,C-79)'
_computing_publication_material
' SIR97(Cascarano al.,Acta Cryst.,1996,A52,C-79)'
_computing_structure_refinement
; SIR97(Cascarano al.,Acta Cryst.,1996,A52,C-79)
  SHELXL-97 (Sheldrick, 1997)
;
_computing_structure_solution
' SIR97(Cascarano al.,Acta Cryst.,1996,A52,C-79)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_av_unetI/netI     0.08
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3477
_diffrn_reflns_theta_full        62.10
_diffrn_reflns_theta_max         62.10
_diffrn_reflns_theta_min         4.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 147
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9009
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0044(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3131
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0826P)^2^+3.6780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.1860
_reflns_d_resolution_high        0.873
_reflns_d_resolution_low         10.166
_reflns_limit_h_max              22
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              -21
_reflns_number_gt                2592
_reflns_number_total             3131
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol800090u-file004.cif
_cod_data_source_block           global
_cod_depositor_comments
;
 Changing the _atom_type_symbol data item values to match the
 _atom_site_type_symbol data item values.

 Antanas Vaitkus,
 2017-01-11

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1715 2011-07-08 13:25:40Z adriana 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-09-20
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1504574