Comprehensive Chirality Sensing: Development of Stereodynamic Probes with a Dual (Chir)optical Response.
Bentley, Keith W.; Wolf, Christian; The Journal of organic chemistry 79 (2014) 6517–6531; doi:10.1021/jo500959y

data_4029660
_publ_contact_author             'Christian Wolf'
_publ_section_title
;
 Comprehensive Chirality Sensing: Development of Stereodynamic Probes with
 a Dual (Chir)optical Response.
;
_journal_issue                   14
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              6517
_journal_page_last               6531
_journal_paper_doi               10.1021/jo500959y
_journal_volume                  79
_journal_year                    2014
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'ORTEP-3 for Windows; Ferrugia L J (1997), J. Appl. Cryst. 30, 565'
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'SADABS based on Blessing's method; Blessing, Acta Cryst. (1995) A51 33-38'
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;
 Flack x determined using 2662 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8164
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_refine_ls_R_factor_all          0.0545
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+0.2449P] where P=(Fo^2^+2Fc^2^)/3'
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'Adding full bibliography for 4029658--4029661.cif.'
_cod_original_cell_volume        3481.0(12)
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_shelx_estimated_absorpt_t_min   0.872
_shelx_estimated_absorpt_t_max   0.961
_shelxl_version_number           2013-4
_shelx_res_checksum              64350
_shelx_hkl_checksum              6952