Gold-catalyzed alkenylation and arylation of phosphorothioates.
Urvashi, ?; Mishra, Sampoorna; Patil, Nitin T.; Chemical science 14 (2023) 13134–13139; doi:10.1039/d3sc04888h

data_1570215
_publ_section_title
;
 Gold-catalyzed alkenylation and arylation of phosphorothioates.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              13134
_journal_page_last               13139
_journal_paper_doi               10.1039/d3sc04888h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C25 H22 N O5 P S2'
_chemical_formula_sum            'C25 H22 N O5 P S2'
_chemical_formula_weight         511.53
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-08-19
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-08-25 deposited with the CCDC.	2023-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                79.403(2)
_cell_angle_beta                 76.551(2)
_cell_angle_gamma                68.694(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5321(3)
_cell_length_b                   9.6051(3)
_cell_length_c                   15.2980(5)
_cell_measurement_reflns_used    3834
_cell_measurement_temperature    270.00
_cell_measurement_theta_max      63.73
_cell_measurement_theta_min      2.99
_cell_volume                     1261.46(7)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      270.00
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1390
_diffrn_reflns_av_unetI/netI     0.0978
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24456
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        66.543
_diffrn_reflns_theta_max         66.543
_diffrn_reflns_theta_min         2.988
_exptl_absorpt_coefficient_mu    2.818
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             532.0
_refine_diff_density_max         0.336
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_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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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^)+(0.1017P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.1890
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2661
_reflns_number_total             4458
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc04888h2.cif
_cod_data_source_block           f1_a
_cod_depositor_comments
'Adding full bibliography for 1570215--1570216.cif.'
_cod_database_code               1570215
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N009(H009), C00C(H00C), C00D(H00D), C00G(H00G), C00H(H00H), C00J(H00J),
 C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00X(H00X)
2.b Idealised Me refined as rotating group:
 C00Y(H00A,H00B,H00E)
;
_shelx_res_checksum              3639
_olex2_submission_special_instructions 'No special instructions were received'