Substrate control of stereoselection in the rhodium(i) catalyzed intramolecular [4 + 2] cycloaddition reactionElectronic supplementary information (ESI) available: experimental procedures and spectroscopic data for compounds 4a?d and 6a?c. See http://www.rsc.org/suppdata/ob/b3/b302426c/
O'Mahony, Donogh J. R.; Belanger, David B.; Livinghouse, Tom; Organic & Biomolecular Chemistry 1 (2003) 2038–; doi:10.1039/b302426c

data_7150516
_publ_section_title
;
 Substrate control of stereoselection in the rhodium(i) catalyzed
 intramolecular [4 + 2] cycloaddition reactionElectronic supplementary
 information (ESI) available: experimental procedures and spectroscopic
 data for compounds 4a?d and 6a?c. See
 http://www.rsc.org/suppdata/ob/b3/b302426c/
;
_journal_issue                   12
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              2038
_journal_paper_doi               10.1039/b302426c
_journal_volume                  1
_journal_year                    2003
_chemical_formula_sum            'C17 H23 N O2 S'
_chemical_formula_weight         305.42
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'difference Fourier'
_cell_angle_alpha                90
_cell_angle_beta                 127.628(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.112(3)
_cell_length_b                   9.913(1)
_cell_length_c                   16.461(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.6
_cell_measurement_theta_min      20.3
_cell_volume                     3374.6(7)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Siemens P4 upgraded Nicolet R3'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5280
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        2.7
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_type   'face-indexed numerical'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelpiped
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          .14
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     'no extinction correction used'
_refine_ls_goodness_of_fit_ref   1.371
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1346
_refine_ls_R_factor_obs          0.0528
_refine_ls_shift/esd_max         <0.0005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F) + 0.0003F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0763
_refine_ls_wR_factor_obs         0.0481
_reflns_number_observed          1346
_reflns_number_total             4913
_reflns_observed_criterion       >5sigma(F)
_cod_data_source_file            b302426c.txt
_cod_data_source_block           B302426C
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/(\s^2^(F) + 0.0003F^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) +
0.0003F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        3374.4(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C17 H23 N1 O2 S1'
_cod_database_code               7150516