Natural product cercosporin as a bioinspired photocatalyst for the synthesis of peptides containing kynurenine via an energy transfer mechanism
Yuan, Zhenbo; Lu, Liushen; Liu, Meiling; Liu, Xuanzhong; Liu, Changmei; Yin, Dejing; Zhang, Yan; Rao, Yijian; Green Chemistry 24 (2022) 3277–3283; doi:10.1039/D2GC00116K

data_7244678
_publ_section_title
;
 Natural product cercosporin as a bioinspired photocatalyst for the
 synthesis of peptides containing kynurenine via an energy transfer
 mechanism
;
_journal_issue                   8
_journal_name_full               'Green Chemistry'
_journal_page_first              3277
_journal_page_last               3283
_journal_paper_doi               10.1039/D2GC00116K
_journal_volume                  24
_journal_year                    2022
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C17 H22 N2 O6'
_chemical_formula_sum            'C17 H22 N2 O6'
_chemical_formula_weight         350.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2021-12-30 deposited with the CCDC.	2022-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.998(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.3983(8)
_cell_length_b                   8.6680(3)
_cell_length_c                   14.0946(6)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    301.(2)
_cell_measurement_theta_max      66.6645
_cell_measurement_theta_min      3.8764
_cell_volume                     2016.20(15)
_computing_cell_refinement       'SAINT V8.38A (Bruker Nano, Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_data_reduction        'SAINT V8.38A (Bruker Nano, Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      301.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18112
_diffrn_reflns_theta_full        66.68
_diffrn_reflns_theta_max         66.68
_diffrn_reflns_theta_min         3.88
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.301
_refine_ls_abs_structure_details
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   1.1(4)
_refine_ls_extinction_coef       0.0060(11)
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3580
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.255
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1172P)^2^+0.5096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.1829
_reflns_number_gt                3362
_reflns_number_total             3580
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2gc00116k2.cif
_cod_data_source_block           20210427_STIFE
_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/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 7244678.cif.
;
_cod_original_cell_volume        2016.20(14)
_cod_database_code               7244678
_shelx_res_checksum              19083
_shelx_fab_checksum              18069