#------------------------------------------------------------------------------
#$Date: 2018-01-28 05:07:57 +0200 (Sun, 28 Jan 2018) $
#$Revision: 205825 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/19/2001914.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001914
loop_
_publ_author_name
'South, B. E.'
'Kashyap, R. P.'
'Minter, D. A.'
'Krawiec, M.'
'Watson, W. H.'
_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-(α-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       'R3mμ diffractometer control program'
_computing_data_collection       'R3mμ 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/μ diffractometer'
_diffrn_measurement_method       ω-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
' Fcorr=Fc/[1+1.6(2)x10⁻⁶xFc²/sin²2θ]^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/[σ²(F)+0.0000F²]'
_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
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
N1 .1483(3) .7489(3) .56700(10) .0550(10) Uani ? ? N
C2 .2319(4) .8626(3) .59600(10) .0470(10) Uani ? ? C
C3 .1488(4) .9274(4) .6482(2) .0530(10) Uani ? ? C
C4 -.0084(4) .8668(4) .6462(2) .067(2) Uani ? ? C
C5 .0116(5) .7193(5) .6629(2) .086(2) Uani ? ? C
C6 .1118(4) .6557(4) .6164(2) .073(2) Uani ? ? C
C7 .0044(4) .7989(4) .5345(2) .070(2) Uani ? ? C
C8 -.0886(4) .8772(4) .5790(2) .075(2) Uani ? ? C
C9 .3935(4) .8244(3) .6198(2) .0450(10) Uani ? ? C
N1' .6566(3) .6513(3) .47840(10) .0610(10) Uani ? ? N
C2' .5788(4) .7607(4) .4691(2) .060(2) Uani ? ? C
C3' .4895(4) .8168(3) .5133(2) .0550(10) Uani ? ? C
C4' .4820(3) .7579(4) .5711(2) .0450(10) Uani ? ? C
C5' .5671(4) .5655(4) .6407(2) .057(2) Uani ? ? C
C6' .6499(4) .4531(4) .6494(2) .068(2) Uani ? ? C
C7' .7325(5) .4056(5) .6014(2) .075(2) Uani ? ? C
C8' .7329(4) .4704(4) .5459(3) .066(2) Uani ? ? C
C9' .6485(4) .5885(4) .5353(2) .0530(10) Uani ? ? C
C10' .5631(4) .6390(4) .5835(2) .0450(10) Uani ? ? C
O1 .1391(3) 1.0693(2) .63520(10) .0620(10) Uani ? ? O
C10 .1559(4) 1.1538(4) .6837(2) .068(2) Uani ? ? C
O2 .1723(4) 1.1165(3) .73750(10) .1150(10) Uani ? ? O
C11 .1518(6) 1.2963(4) .6630(2) .083(2) Uani ? ? C
O3 .4665(2) .9518(2) .63680(10) .0530(10) Uani ? ? O
C12 .5811(4) .9531(4) .6825(2) .0570(10) Uani ? ? C
O4 .6230(3) .8561(2) .71190(10) .0880(10) Uani ? ? O
C13 .6494(5) 1.0886(4) .6904(2) .074(2) UanUani ? ? C
H2 .237(2) .921(2) .5630(10) .021(6) Uiso ? ? H
H3 .211(3) .919(3) .6930(10) .044(9) Uiso ? ? H
H4 -.064(3) .918(2) .6730(10) .057(8) Uiso ? ? H
H5A .056(3) .717(3) .7030(10) .066(9) Uiso ? ? H
H5B -.088(3) .677(3) .6590(10) .100(10) Uiso ? ? H
H6A .063(3) .586(2) .5940(10) .055(9) Uiso ? ? H
H6B .219(4) .618(3) .6430(10) .120(10) Uiso ? ? H
H7A .026(4) .856(3) .497(2) .090(10) Uiso ? ? H
H7B -.045(4) .717(3) .517(2) .090(10) Uiso ? ? H
H8A -.102(3) .969(3) .5700(10) .090(10) Uiso ? ? H
H8B -.194(3) .840(3) .5790(10) .080(10) Uiso ? ? H
H9 .400(3) .770(3) .6630(10) .050(10) Uiso ? ? H
H2' .580(3) .809(3) .4260(10) .060(10) Uiso ? ? H
H3' .439(3) .897(2) .5030(10) .046(8) Uiso ? ? H
H5' .509(3) .601(2) .6730(10) .043(8) Uiso ? ? H
H6' .650(3) .407(3) .6910(10) .090(10) Uiso ? ? H
H7' .792(4) .328(4) .611(2) .11(2) Uiso ? ? H
H8' .783(3) .442(3) .5100(10) .070(10) Uiso ? ? H
H11A .165 1.353 .700 .19(2) Uiso ? ? H
H11B .056 1.315 .640 .25(3) Uiso ? ? H
H11C .232 1.312 .637 .29(4) Uiso ? ? H
H13A .731 1.087 .724 .11(2) Uiso ? ? H
H13B .574 1.150 .701 .19(3) Uiso ? ? H
H13C .687 1.116 .651 .19(3) Uiso ? ? H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? .017 .009 International_Tables_Vol_IV_Table_2.3.1
H ? .0 .0 International_Tables_Vol_IV_Table_2.3.1
O ? .047 .032 International_Tables_Vol_IV_Table_2.3.1
N ? .029 .018 International_Tables_Vol_IV_Table_2.3.1
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-1 2 3
-2 1 -2
