Chirally and chemically reversible Strecker reaction
Machida, Yutaro; Tanaka, Yudai; Masuda, Yuya; Kimura, Aya; Kawasaki, Tsuneomi; Chemical Science 14 (2023) 4480–4484; doi:10.1039/D3SC00359K

data_1568894
_publ_section_title
;
 Chirally and chemically reversible Strecker reaction
;
_journal_issue                   17
_journal_name_full               'Chemical Science'
_journal_page_first              4480
_journal_page_last               4484
_journal_paper_doi               10.1039/D3SC00359K
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C18 H15 N O'
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_space_group_name_H-M_alt        'P 21 21 21'
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Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
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_audit_update_record
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2022-12-02 deposited with the CCDC.	2023-04-14 downloaded from the CCDC.
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_cell_angle_gamma                90
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_cell_length_a                   5.8251(2)
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_cell_length_c                   26.3669(9)
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_cell_measurement_theta_max      136.34
_cell_measurement_theta_min      6.70
_cell_volume                     1370.47(8)
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_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
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_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
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_diffrn_reflns_limit_h_min       -7
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_diffrn_reflns_limit_l_min       -31
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_diffrn_reflns_point_group_measured_fraction_full 0.991
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_diffrn_reflns_theta_full        67.687
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_refine_ls_abs_structure_details
;
 Flack x determined using 939 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(7)
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0298
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+0.1791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
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_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                2408
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1568893--1568896.cif.'
_cod_database_code               1568894
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.887
_shelx_estimated_absorpt_t_min   0.887
_olex2_refinement_description
;
;
_shelx_res_checksum              62726
_olex2_submission_special_instructions 'No special instructions were received'