Stereoselective Yang cyclizations of α-amido ketones
Griesbeck, Axel G.; Heckroth, Heike; Lex, Johann; Chemical Communications  (1999) 1109–; doi:10.1039/a901723b

data_7110519
_publ_section_title
;
 Stereoselective Yang cyclizations of \a-amido ketones
;
_journal_issue                   12
_journal_name_full               'Chemical Communications'
_journal_page_first              1109
_journal_paper_doi               10.1039/a901723b
_journal_year                    1999
_chemical_formula_moiety         'C15 H21 N O2'
_chemical_formula_sum            'C15 H22 N O2.5'
_chemical_formula_weight         256.34
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.62(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.840(1)
_cell_length_b                   18.077(1)
_cell_length_c                   12.920(1)
_cell_measurement_temperature    293(2)
_cell_volume                     2998.7(4)
_computing_cell_refinement       'nonius denzo'
_computing_data_collection       'nonius collect'
_computing_data_reduction        'nonius denzo'
_computing_molecular_graphics    xtal
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'nonius kappa-ccd diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11448
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         .170
_refine_diff_density_min         -.154
_refine_diff_density_rms         .036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.029
_refine_ls_goodness_of_fit_obs   1.221
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_restrained_S_obs      1.221
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_obs          0.0581
_refine_ls_shift/esd_max         0.652
_refine_ls_shift/esd_mean        0.072
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0619P)^2^+0.5637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1422
_refine_ls_wR_factor_obs         0.1175
_reflns_number_observed          1748
_reflns_number_total             3199
_reflns_observed_criterion       2sigma(I)
_cod_data_source_file            901723bsup1.cif
_cod_data_source_block           2b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0619P)^2^+0.5637P] 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^)+( 0.0619P)^2^+0.5637P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C15 H22 N O2.50'
_cod_database_code               7110519