Activation and Substitution of 1-Ferrocenylalkylamines with Allenones: Application to Three-Component Synthesis of 4-(1-Ferrocenylalkyl)pyrazoles.
Chen, Zhixiong; Han, Lu; Tian, Shi-Kai; Organic letters 19 (2017) 5852–5855; doi:10.1021/acs.orglett.7b02830

data_1547800
_publ_section_title
;
 Activation and Substitution of 1-Ferrocenylalkylamines with Allenones:
 Application to Three-Component Synthesis of
 4-(1-Ferrocenylalkyl)pyrazoles.
;
_journal_issue                   21
_journal_name_full               'Organic letters'
_journal_page_first              5852
_journal_page_last               5855
_journal_paper_doi               10.1021/acs.orglett.7b02830
_journal_volume                  19
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_sum            'C27 H23 Cl Fe N2'
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_chemical_name_systematic
;
 ?
;
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_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2015)'
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.113
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;
;
_refine_diff_density_max         0.589
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;
 Flack x determined using 1205 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.006(11)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4747
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_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0855
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1130P)^2^+2.2446P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1946
_refine_ls_wR_factor_ref         0.2090
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_reflns_Friedel_fraction_full    0.792
_reflns_Friedel_fraction_max     0.746
_reflns_number_gt                3869
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 1547800.cif.'
_cod_database_code               1547800
_shelx_estimated_absorpt_t_min   0.362
_shelx_estimated_absorpt_t_max   0.431
_shelxl_version_number           2013-4
_shelx_res_checksum              9648
_shelx_hkl_checksum              71491