Highly enantioselective [3+2] cycloadditions of terminal allenoates with β-trifluoromethyl α,β-enones.
Li, Maizhan; Zhou, Wei; Chemical communications (Cambridge, England) 56 (2020) 8842–8845; doi:10.1039/d0cc02876b

data_7126750
_publ_section_title
;
 Highly enantioselective [3+2] cycloadditions of terminal allenoates with
 \b-trifluoromethyl \a,\b-enones.
;
_journal_issue                   62
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8842
_journal_page_last               8845
_journal_paper_doi               10.1039/d0cc02876b
_journal_volume                  56
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_sum            'C14 H13 F3 O3 S'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-09-11 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
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_cell_measurement_temperature    296(2)
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.260
_exptl_absorpt_correction_T_max  0.9547
_exptl_absorpt_correction_T_min  0.8853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.46
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_refine_diff_density_max         0.318
_refine_diff_density_min         -0.303
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(11)
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_refine_ls_number_reflns         2583
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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^)+(0.0804P)^2^+0.3402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1257
_reflns_number_gt                2408
_reflns_number_total             2583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0cc02876b2.cif
_cod_data_source_block           z
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7126750.cif.
;
_cod_original_cell_volume        1465.01(10)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7126750