Continuous-flow processes for the S-alkynylation of cysteine-containing peptides and thioglycosides under catalyst-free, oxidant-free and mild conditions
Qin, Long-Zhou; Yuan, Xin; Liu, Jie; Wu, Meng-Yu; Sun, Qi; Duan, Xiu; Zhang, Xin-Peng; Qiu, Jiang-Kai; Guo, Kai; Green Chemistry 23 (2021) 6598–6603; doi:10.1039/D1GC01937F

data_7243278
_publ_section_title
;
 Continuous-flow processes for the S-alkynylation of cysteine-containing
 peptides and thioglycosides under catalyst-free, oxidant-free and mild
 conditions
;
_journal_issue                   17
_journal_name_full               'Green Chemistry'
_journal_page_first              6598
_journal_page_last               6603
_journal_paper_doi               10.1039/D1GC01937F
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C22 H17 F3 O3 S2'
_chemical_formula_weight         450.48
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-12-23 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                80.083(2)
_cell_angle_beta                 79.0770(10)
_cell_angle_gamma                79.4930(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0894(8)
_cell_length_b                   8.6805(9)
_cell_length_c                   16.3072(15)
_cell_measurement_reflns_used    1566
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.644
_cell_measurement_theta_min      2.571
_cell_volume                     1094.20(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5552
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  0.9580
_exptl_absorpt_correction_T_min  0.9007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       locked
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3786
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.1310
_refine_ls_R_factor_gt           0.0911
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1817P)^2^+0.0007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2679
_refine_ls_wR_factor_ref         0.3079
_reflns_number_gt                2275
_reflns_number_total             3786
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1gc01937f2.cif
_cod_data_source_block           201106e
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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 7243278.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7243278