C2-symmetric bisamidines: chiral Brønsted bases catalysing the Diels-Alder reaction of anthrones.
Akalay, Deniz; Dürner, Gerd; Bats, Jan W.; Göbel, Michael W; Beilstein journal of organic chemistry 4 (2008) 28–; doi:10.3762/bjoc.4.28

data_4029804
_publ_section_title
;
 C2-symmetric bisamidines: chiral Br\/onsted bases catalysing the
 Diels-Alder reaction of anthrones.
;
_journal_name_full               'Beilstein journal of organic chemistry'
_journal_page_first              28
_journal_paper_doi               10.3762/bjoc.4.28
_journal_volume                  4
_journal_year                    2008
_chemical_formula_moiety         'C30 H27 Cl2 N O3'
_chemical_formula_sum            'C30 H27 Cl2 N O3'
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_cell_formula_units_Z            9
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      168(2)
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_diffrn_measurement_device_type  SIEMENS_SMART_CCD
_diffrn_measurement_method       \w
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_diffrn_reflns_theta_max         28.29
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_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS, Sheldrick (2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2448
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_number_reflns         18073
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_refine_ls_restrained_S_all      0.889
_refine_ls_R_factor_all          0.1820
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.04P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
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_cod_data_source_file            1860-5397-4-28-S3.cif
_cod_data_source_block           akalay9
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'triginal' was replaced with
'trigonal' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        5964.8(15)
_cod_database_code               4029804