Quinine model study: stereospecific aldol condensation/reduction
South, B. E.; Kashyap, R. P.; Minter, D. A.; Krawiec, M.; Watson, W. H.; Acta Crystallographica Section C 49 (1993) 607–609; doi:10.1107/S0108270192011016

data_2001914
_publ_section_title
;
 Quinine model study: stereospecific aldol condensation/reduction
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              607
_journal_page_last               609
_journal_paper_doi               10.1107/S0108270192011016
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C21 H24 N2 O4'
_chemical_formula_sum            'C21 H24 N2 O4'
_chemical_formula_weight         368.48
_chemical_name_systematic
;
REL-(2R,3R,\aS)-2-(\a-acetoxy-4'-quinolinemethyl)-3-azabicyclo-[2.2.2]octane
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 95.62(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.859(3)
_cell_length_b                   10.075(4)
_cell_length_c                   21.189(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      19.85
_cell_volume                     1882.1(12)
_computing_cell_refinement       'R3m\m diffractometer control program'
_computing_data_collection       'R3m\m diffractometer control program'
_computing_data_reduction        SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Nicolet R3m/\m diffractometer'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0077
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3585
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         3.
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.85
_exptl_absorpt_correction_T_max  .866
_exptl_absorpt_correction_T_min  .859
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         .22
_refine_diff_density_min         -.23
_refine_ls_extinction_coef       0.00083
_refine_ls_extinction_method
' F~corr~=F~c~/[1+1.6(2)x10^-6^xF~c~^2^/sin^2^2\q]^0.25^'
_refine_ls_goodness_of_fit_obs   1.639
_refine_ls_hydrogen_treatment    'refxyz except H11A-C, H13A-C. noref'
_refine_ls_matrix_type           block-cascade
_refine_ls_number_constraints    0
_refine_ls_number_parameters     323
_refine_ls_number_reflns         1638
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          .0995
_refine_ls_R_factor_obs          .0625
_refine_ls_shift/esd_max         .013
_refine_ls_shift/esd_mean        .003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0000F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0283
_refine_ls_wR_factor_obs         .0267
_reflns_number_observed          1638
_reflns_number_total             3240
_reflns_observed_criterion       'I greater or equal to 3 sigma(I)'
_cod_data_source_file            st1035.cif
_cod_data_source_block           TOZ
_cod_depositor_comments
;
 Correcting the space group by changing it from 'P 1 1 21/n' to 'P 1 21/n 1'
 after consulting the original publication.

 Antanas Vaitkus,
 2018-01-28

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0000F^2^]' 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^(F)+0.0000F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1882.0(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2001914