Sodium pyruvate as a peroxide scavenger in aerobic oxidation under carbene catalysis
Wang, Guanjie; Wei, Chenlong; Hong, Xianfang; Fu, Zhenqian; Huang, Wei; Green Chemistry 22 (2020) 6819–6826; doi:10.1039/D0GC02555K

data_7241383
_publ_section_title
;
 Sodium pyruvate as a peroxide scavenger in aerobic oxidation under
 carbene catalysis
;
_journal_issue                   20
_journal_name_full               'Green Chemistry'
_journal_page_first              6819
_journal_page_last               6826
_journal_paper_doi               10.1039/D0GC02555K
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C21 H16 Cl N3 S'
_chemical_formula_sum            'C21 H16 Cl N3 S'
_chemical_formula_weight         377.88
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2020-07-05
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2020-07-05 deposited with the CCDC.	2020-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                88.370(2)
_cell_angle_beta                 69.823(2)
_cell_angle_gamma                84.352(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4738(5)
_cell_length_b                   9.6099(6)
_cell_length_c                   12.1060(9)
_cell_measurement_reflns_used    4329
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.450
_cell_measurement_theta_min      2.266
_cell_volume                     920.81(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8701
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         2.130
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
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_exptl_crystal_description       block
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_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_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0393P)^2^+0.3707P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0991
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3422
_reflns_number_total             4160
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0gc02555k2.cif
_cod_data_source_block           x
_cod_depositor_comments          'Adding full bibliography for 7241383.cif.'
_cod_database_code               7241383
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.968
_shelx_estimated_absorpt_t_min   0.937
_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 Me refined with riding coordinates:
 C14(H14A,H14B,H14C)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12),
 C13(H13), C17(H17), C18(H18), C20(H20)
;
_shelx_res_checksum              58184
_olex2_submission_special_instructions 'No special instructions were received'