Catalytic asymmetric synthesis of 5-membered alicyclic α-quaternary β-amino acids <i>via</i> [3 + 2]-photocycloaddition of α-substituted acrylates.
Kimura, Yuto; Uraguchi, Daisuke; Ooi, Takashi; Organic & biomolecular chemistry 19 (2021) 1744–1747; doi:10.1039/d1ob00126d

data_7157865
_publ_section_title
;
 Catalytic asymmetric synthesis of 5-membered alicyclic \a-quaternary
 \b-amino acids <i>via</i> [3 + 2]-photocycloaddition of \a-substituted
 acrylates.
;
_journal_issue                   8
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1744
_journal_page_last               1747
_journal_paper_doi               10.1039/d1ob00126d
_journal_volume                  19
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C27 H36 N2 O3'
_chemical_formula_sum            'C27 H36 N2 O3'
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2020-12-20 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_measurement_device_type  'RAPID 100x100 IP-Cu'
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_diffrn_reflns_limit_l_min       -41
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_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.196
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_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8270
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             944
_exptl_crystal_size_max          1.000000
_exptl_crystal_size_mid          0.300000
_exptl_crystal_size_min          0.010000
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details
;
 Flack x determined using 1906 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
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_refine_ls_R_factor_all          0.0305
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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^)+(0.0492P)^2^+0.3739P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0800
_reflns_Friedel_coverage         0.731
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                4558
_reflns_number_total             4629
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ob00126d2.cif
_cod_data_source_block           4e
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' 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 7157865.cif.
;
_cod_database_code               7157865
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              72202