A Recyclable, Immobilized Analogue of Benzotetramisole for Catalytic Enantioselective Domino Michael Addition/Cyclization Reactions in Batch and Flow
Izquierdo, Javier; Pericàs, Miquel A.; ACS Catalysis 6 (2016) 348–; doi:10.1021/acscatal.5b02121

data_4513750
_publ_section_title
;
 A Recyclable, Immobilized Analogue of Benzotetramisole for Catalytic
 Enantioselective Domino Michael Addition/Cyclization Reactions in Batch
 and Flow
;
_journal_issue                   1
_journal_name_full               'ACS Catalysis'
_journal_page_first              348
_journal_paper_doi               10.1021/acscatal.5b02121
_journal_volume                  6
_journal_year                    2016
_chemical_absolute_configuration ad
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_computing_data_collection       'Bruker APEX2 v2014.9-0'
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_diffrn_detector_area_resol_mean 512
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_diffrn_measured_fraction_theta_max 0.926
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;
 Fullsphere data collection, phi and omega scans
;
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_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_density_diffrn    1.357
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_refine_diff_density_min         -0.315
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;
 Flack x determined using 1784 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+0.1734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0877
_reflns_Friedel_coverage         0.720
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.860
_reflns_number_gt                4520
_reflns_number_total             4996
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs5b02121_si_002.cif
_cod_data_source_block           mo_JIF90_2_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4513748--4513750.cif.

2020-10-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_original_formula_sum        'C12.67 H10.67 N1.33 O0.67 S0.67'
_cod_original_formula_units_Z    6
_cod_original_formula_weight     213.60
_cod_database_code               4513750
_shelx_estimated_absorpt_t_min   0.920
_shelx_estimated_absorpt_t_max   0.959
_shelxl_version_number           2014-3
_shelx_res_checksum              1579
_shelx_hkl_checksum              6886