Formation of medium-size bridged ring systems via ring-closing metathesis of 2,5-disubstituted-2,3-dihydro-1H-pyrroles
Bamford, Samantha J.; Goubitz, Kees; van Lingen, Hester L.; Luker, Tim; Schenk, Henk; Hiemstra, Henk; Journal of the Chemical Society, Perkin Transactions 1  (2000) 345–; doi:10.1039/a908272g

data_7203930
_publ_contact_author
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     ? name
     ? institute
     ? department
     ? address
     ? city
     ? country
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_publ_section_title
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 Formation of medium-size bridged ring systems via ring-closing
 metathesis of 2,5-disubstituted-2,3-dihydro-1H-pyrroles
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_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              345
_journal_paper_doi               10.1039/a908272g
_journal_year                    2000
_chemical_formula_analytical     'C24 H29 N O4 S2'
_chemical_formula_weight         459.6
_chemical_name_systematic
;
 (2S*,9S*)-2-Benzenesulfonyl-12-(toluene-4-sulfonyl)-12-aza-
 bicyclo[7.2.1]dodeca-1(11)-ene
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_audit_creation_date             99-10-07
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                80.443(7)
_cell_angle_beta                 84.476(8)
_cell_angle_gamma                70.578(5)
_cell_formula_units_Z            2
_cell_length_a                   8.2243(5)
_cell_length_b                   10.4546(8)
_cell_length_c                   14.535(3)
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_cell_measurement_theta_max      41.89
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_cell_volume                     1161.1(3)
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_diffrn_measurement_device       'Enraf-Noinius CAD4'
_diffrn_measurement_method       \w/2\q
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_diffrn_radiation_type           Cu-K\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
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_diffrn_standards_decay_%        0
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_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         .953
_refine_diff_density_min         -.453
_refine_ls_abs_structure_details none
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_refine_ls_extinction_coef       325(37)
_refine_ls_extinction_expression Eq22_p292_"Cryst._Comp."_Munksgaard_1970
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   .921
_refine_ls_goodness_of_fit_obs   .937
_refine_ls_hydrogen_treatment    'restrained at 1.0 \%A'
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_refine_ls_R_factor_all          .086
_refine_ls_R_factor_obs          .07
_refine_ls_shift/esd_max         .519
_refine_ls_shift/esd_mean        .021
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .071
_refine_ls_wR_factor_obs         .064
_reflns_d_resolution_high        .799
_reflns_d_resolution_low         14.319
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              13
_reflns_limit_k_min              -12
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_observed          3749
_reflns_number_total             4669
_reflns_observed_criterion       refl_observed_if_Fobs_>_4.00_sigma(Fobs)
_cod_data_source_file            a908272g.txt
_cod_data_source_block           Compound_2b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'PSI-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      p_-1
_cod_database_code               7203930