Synthetic approaches to the polycyclic alkaloid stemofoline.
Baylis, Alison M.; Davies, Michael P. H.; Thomas, Eric J.; Organic & biomolecular chemistry 5 (2007) 3139–3155; doi:10.1039/b708910d

data_7151158
_publ_section_title
;
 Synthetic approaches to the polycyclic alkaloid stemofoline.
;
_journal_issue                   19
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3139
_journal_page_last               3155
_journal_paper_doi               10.1039/b708910d
_journal_volume                  5
_journal_year                    2007
_chemical_formula_moiety         'C20 H24 Cl3 N O5 S '
_chemical_formula_sum            'C20 H24 Cl3 N O5 S'
_chemical_formula_weight         496.83
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             19106-11-21
_audit_creation_method           'by teXsan v1.7'
_audit_update_record             ?
_cell_angle_alpha                90
_cell_angle_beta                 91.767(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.716(1)
_cell_length_b                   20.066(2)
_cell_length_c                   10.835(1)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      37.9
_cell_measurement_theta_min      31.8
_cell_volume                     2328.7(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.00321
_diffrn_orient_matrix_UB_12      0.04882
_diffrn_orient_matrix_UB_13      0.01832
_diffrn_orient_matrix_UB_21      -0.07872
_diffrn_orient_matrix_UB_22      0.00670
_diffrn_orient_matrix_UB_23      -0.05045
_diffrn_orient_matrix_UB_31      -0.05009
_diffrn_orient_matrix_UB_32      -0.00740
_diffrn_orient_matrix_UB_33      0.07514
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.04634
_diffrn_reflns_limit_h_max       -100
_diffrn_reflns_limit_h_min       100
_diffrn_reflns_limit_k_max       -100
_diffrn_reflns_limit_k_min       100
_diffrn_reflns_limit_l_max       -100
_diffrn_reflns_limit_l_min       100
_diffrn_reflns_number            2963
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.12
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        -13.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.730
_exptl_absorpt_correction_T_max  1.217
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type
;
\DF (DIFABS; Walker & Stuart, 1983)
;
_exptl_crystal_colour            colourlessacicular
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_description       acicular
_exptl_crystal_F_000             1032.00
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.081
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     271
_refine_ls_number_reflns         1853
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0774
_refine_ls_shift/esd_max         0.0415
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0956
_reflns_number_observed          1853
_reflns_number_total             2804
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            b708910d.txt
_cod_data_source_block           S108/EJT/MD
_cod_depositor_comments
;
 Homogenising atom site labels in order to relate data from different loops.

 Antanas Vaitkus,
 2018-08-08

 Correcting the data name order in the GEOM_TORSION loop.

 Antanas Vaitkus,
 2018-08-08

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00022|Fo|^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^(Fo) + 0.00022|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2328.8(4)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C20 H24 Cl3 N O5 S '
_cod_database_code               7151158