Construction of the Tetracyclic Skeleton of Leucothol A. 1,2,4a,5,6,7,8,9,10,10a,11,11a-Dodecahydro-11-hydroxy-11-methyl-7-phenylthiomethyl-5a<i>H</i>-5a,8-methanocyclohepta[<i>b</i>]naphthalen-10-one
Kraus, G. A.; Su, Q.; Young, Jnr, V. G.; Acta Crystallographica Section C 51 (1995) 1366–1368; doi:10.1107/S0108270194014071

data_2003680
_publ_section_title
;Construction of the Tetracyclic Skeleton of Leucothol A.
 1,2,4a,5,6,7,8,9,10,10a,11,11a-Dodecahydro-11-hydroxy-11-methyl-7-phenylthiomethyl-5a<i>H</i>-5a,8-methanocyclohepta[<i>b</i>]naphthalen-10-one
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1366
_journal_page_last               1368
_journal_paper_doi               10.1107/S0108270194014071
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C24 H30 O2 S'
_chemical_formula_weight         382.54
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.84(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.976(1)
_cell_length_b                   13.146(1)
_cell_length_c                   25.883(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    213(1)
_cell_measurement_theta_max      26.9
_cell_measurement_theta_min      20.9
_cell_volume                     2028.8(4)
_computing_cell_refinement       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  'SHELXTL-Plus (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Siemens P4RA'
_diffrn_measurement_method       'Profile fitted 2\q/\w scans (Clegg, 1981)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            5926
_diffrn_reflns_theta_max         56.86
_diffrn_reflns_theta_min         3.42
_diffrn_standards_decay_%        4.5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.529
_exptl_absorpt_correction_T_max  0.9448
_exptl_absorpt_correction_T_min  0.6938
_exptl_absorpt_correction_type
'semi-empirical (SHELXTL-Plus; Sheldrick, 1990)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       monoclinic
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.307
_refine_ls_extinction_coef       0.0018(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.044
_refine_ls_goodness_of_fit_obs   1.080
_refine_ls_hydrogen_treatment    'riding isotropic'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         2736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_restrained_S_obs      1.080
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_obs          0.0399
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+0.9025P]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1000
_refine_ls_wR_factor_obs         0.0957
_reflns_number_observed          2389
_reflns_number_total             2736
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1094.cif
_cod_data_source_block           str1080
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+0.9025P]' 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^)+(0.0403P)^2^+0.9025P]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003680