Asymmetric Synthesis of Axially Chiral Phosphamides via Atroposelective N-Allylic Alkylation
Yang, Guo-Hui; Zheng, Hanliang; Li, Xin; Cheng, Jin-Pei; ACS Catalysis  (2020) 2324–2333; doi:10.1021/acscatal.9b05443

data_4517361
_publ_section_title
;
 Asymmetric Synthesis of Axially Chiral Phosphamides via Atroposelective
 N-Allylic Alkylation
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              2324
_journal_page_last               2333
_journal_paper_doi               10.1021/acscatal.9b05443
_journal_year                    2020
_chemical_formula_sum            'C30 H35 I N O5 P'
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_computing_publication_material  'Bruker SHELXTL'
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_diffrn_ambient_temperature      113(2)
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_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_min         1.457
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
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_exptl_absorpt_coefficient_mu    1.185
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_exptl_crystal_density_diffrn    1.467
_exptl_crystal_F_000             1320
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_refine_ls_abs_structure_details
;
 Flack x determined using 2393 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(8)
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_R_factor_all          0.0333
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0425P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0780
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                6433
_reflns_number_total             6959
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs9b05443_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 4517361.cif.
;
_cod_database_code               4517361
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.797
_shelx_estimated_absorpt_t_max   0.871
_shelx_res_checksum              33345
_shelx_hkl_checksum              56063