Access to chiral α-substituted-β-hydroxy arylphosphonates enabled by biocatalytic dynamic reductive kinetic resolution.
Wang, Zexu; Zeng, Yiping; Wu, Xiaofan; Li, Zihan; Tao, Yuan; Yu, Xiaomin; Huang, Zedu; Chen, Fener; Organic & biomolecular chemistry 18 (2020) 2672–2677; doi:10.1039/d0ob00379d

data_7157407
_publ_section_title
;
 Access to chiral \a-substituted-\b-hydroxy arylphosphonates enabled by
 biocatalytic dynamic reductive kinetic resolution.
;
_journal_issue                   14
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2672
_journal_page_last               2677
_journal_paper_doi               10.1039/d0ob00379d
_journal_volume                  18
_journal_year                    2020
_chemical_formula_sum            'C10 H13 Br Cl O4 P'
_chemical_formula_weight         343.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-01-02 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.801(3)
_cell_angle_gamma                90
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_cell_length_c                   17.1804(16)
_cell_measurement_reflns_used    1229
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.84
_cell_measurement_theta_min      4.41
_cell_volume                     1318.3(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
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_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17962
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         58.483
_diffrn_reflns_theta_min         4.592
_exptl_absorpt_coefficient_mu    4.829
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.031
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2825
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0344P)^2^+2.6869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1140
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2718
_reflns_number_total             2825
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ob00379d2.cif
_cod_data_source_block           ga_91205aa_a
_cod_depositor_comments
'Adding full bibliography for 7157407--7157408.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7157407
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.830
_shelx_estimated_absorpt_t_max   0.881
_shelx_res_checksum              44277