Enantioselective Phosphine-Catalyzed Allylic Alkylations of mix-Indene with MBH Carbonates.
Zhang, Junyou; Wu, Hai-Hong; Zhang, Junliang; Organic letters 19 (2017) 6080–6083; doi:10.1021/acs.orglett.7b02895

data_1547806
_publ_section_title
;
 Enantioselective Phosphine-Catalyzed Allylic Alkylations of mix-Indene
 with MBH Carbonates.
;
_journal_issue                   22
_journal_name_full               'Organic letters'
_journal_page_first              6080
_journal_page_last               6083
_journal_paper_doi               10.1021/acs.orglett.7b02895
_journal_volume                  19
_journal_year                    2017
_chemical_absolute_configuration ad
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.066(2)
_cell_length_b                   8.9311(15)
_cell_length_c                   18.428(3)
_cell_measurement_reflns_used    3443
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.52
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_cell_volume                     2330.1(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_radiation_monochromator  graphite
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_exptl_absorpt_coefficient_mu    1.810
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_exptl_absorpt_correction_T_min  0.6604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.25
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(8)
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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^)+(0.0000P)^2^+0.4937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0904
_reflns_number_gt                4473
_reflns_number_total             7693
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol7b02895_si_002.cif
_cod_data_source_block           z
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1547806.cif.
;
_cod_original_cell_volume        2330.2(7)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               1547806