(4a<i>R</i>,8<i>R</i>,S<i>R</i>)-8-(<i>p</i>-Tolylsulfinyl)-2,3,4,4a,5,6,7,8-octahydro-4a-quinolinol
Robinson, Paul D.; Hua, Duy H.; Wang, Hui; Chen, Jin Shan; Good, Linda A.; Acta Crystallographica Section C 50 (1994) 425–428; doi:10.1107/S0108270193009321

data_2009528
_publ_section_title
(4a<i>R</i>,8<i>R</i>,S<i>R</i>)-8-(<i>p</i>-Tolylsulfinyl)-2,3,4,4a,5,6,7,8-octahydro-4a-quinolinol
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              425
_journal_page_last               428
_journal_paper_doi               10.1107/S0108270193009321
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C16 H21 N O2 S'
_chemical_formula_sum            'C16 H21 N O2 S'
_chemical_formula_weight         291.41
_chemical_name_systematic
;
(4aR,8R,SR)-4a-Hydroxy-8-(p-tolylsulfinyl)-
2,3,4,4a,5,6,7,8-octahydroquinoline
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 92.920(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.8660(10)
_cell_length_b                   9.5340(10)
_cell_length_c                   9.2450(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      10.0
_cell_measurement_theta_min      9.2
_cell_volume                     780.45(15)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1988)
;
_computing_data_reduction
;
TEXSAN PROCESS (Molecular Structure Corporation, 1985)
;
_computing_molecular_graphics    'TEXSAN ORTEP (Johnson, 1965)'
_computing_publication_material  'TEXSAN FINISH'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC-5S diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         x-ray_tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1562
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        -0.3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_description       equant
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.10
_refine_diff_density_min         -0.14
_refine_ls_abs_structure_details
;
The proper enantiomer was chosen on the basis of the known configuration
of compound (IV).
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.40
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         1059
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.035
_reflns_number_observed          1059
_reflns_number_total             1466
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            cr1077.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 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_cell_volume        780.4(3)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2009528