Intramolecular addition of acyl radicals to α-substituted vinylogous carbonates: demonstrating the effect of ring size on acyclic stereocontrolElectronic supplementary information (ESI) available: spectral data (IR, 1H and 13C NMR) and high resolution MS for 1/2a-c, 7‒10. See http://www.rsc.org/suppdata/cc/b1/b106766b/
Evans, P. Andrew; Raina, Sushil; Ahsan, Khalid; Chemical Communications  (2001) 2504–; doi:10.1039/b106766b

data_7114979
_publ_section_title
;
 Intramolecular addition of acyl radicals to \a-substituted vinylogous
 carbonates: demonstrating the effect of ring size on acyclic
 stereocontrolElectronic supplementary information (ESI) available:
 spectral data (IR, 1H and 13C NMR) and high resolution MS for 1/2a-c,
 7--10. See http://www.rsc.org/suppdata/cc/b1/b106766b/
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2504
_journal_paper_doi               10.1039/b106766b
_journal_year                    2001
_chemical_formula_sum            'C16 H18 O5'
_chemical_formula_weight         290.30
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.9331(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   8.4891(2)
_cell_length_b                   17.5380(3)
_cell_length_c                   14.1931(2)
_cell_measurement_temperature    198(2)
_cell_volume                     2108.12(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measurement_device       'Siemen's P4/CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8835
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.102
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       Plate
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.49(72)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.904
_refine_ls_goodness_of_fit_obs   0.939
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         7297
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.003
_refine_ls_restrained_S_obs      0.939
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_obs          0.0444
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0734P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1292
_refine_ls_wR_factor_obs         0.1093
_reflns_number_observed          6032
_reflns_number_total             7301
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b106766b.txt
_cod_data_source_block           paev23
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0734P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0734P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2108.09(6)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7114979