A chiral tetrahydro-γ-pyranonecarboxylate ester for asymmetric Nazarov cyclization
Bond, C.S.; Leonard, G.A.; Regan, A.C.; Hunter, W.N.; Andrews, J.F.P.; Acta Crystallographica Section C 50 (1994) 133–136; doi:10.1107/S0108270193006468

data_2009396
_publ_section_title
;
 A chiral tetrahydro-\g-pyranonecarboxylate ester for asymmetric
 Nazarov cyclization
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              133
_journal_page_last               136
_journal_paper_doi               10.1107/S0108270193006468
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C31 H51 N1 O6 S1'
_chemical_formula_sum            'C31 H51 N O6 S'
_chemical_formula_weight         565.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90.
_cell_angle_beta                 108.09(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   11.534(6)
_cell_length_b                   22.224(8)
_cell_length_c                   13.295(9)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    294(1)
_cell_measurement_theta_max      36.7
_cell_measurement_theta_min      29.5
_cell_volume                     3239(3)
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_structure_solution
; TEXSAN (Molecular Structure Corporation, 1985), MITHRIL (Gilmore, 1984)
and SHELXS86 (Sheldrick, 1985)
;
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4395
_diffrn_reflns_theta_max         120.1
_diffrn_standards_decay_%        -11.8
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.1172
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.33
_refine_ls_hydrogen_treatment
'H atoms refiend as riding models (Beurskens, 1984)'
_refine_ls_number_parameters     701
_refine_ls_number_reflns         3144
_refine_ls_R_factor_obs          0.069
_refine_ls_shift/esd_max         <0.029
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~)^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.080
_reflns_number_observed          3144
_reflns_number_total             4083
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            li1056.cif
_cod_data_source_block           li1056_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '294 (1)' was changed to
'294.0(10)' - precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/\s^2^(F~o~)^2^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~)^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C31 H51 N1 O6 S1'
_cod_database_code               2009396