Oxazoline amino acid bioconjugates: one-pot synthesis and analysis of supramolecular interactions
Bakija, Marija; Perić, Berislav; Kirin, Srećko I.; New Journal of Chemistry 48 (2024) 8702–8719; doi:10.1039/D4NJ00995A

data_7063131
_publ_section_title
;
 Oxazoline amino acid bioconjugates: one-pot synthesis and analysis of
 supramolecular interactions
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8702
_journal_page_last               8719
_journal_paper_doi               10.1039/D4NJ00995A
_journal_volume                  48
_journal_year                    2024
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C20 H22 N2 O6'
_chemical_formula_sum            'C20 H22 N2 O6'
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_space_group_crystal_system      monoclinic
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_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2024-03-27 deposited with the CCDC.	2024-04-04 downloaded from the CCDC.
;
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_cell_angle_beta                 95.141(6)
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_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
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_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997), Mercury (C. F. Macrae et al., 2020)
;
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;
'SHELXL-2018/3 (Sheldrick, 2018), CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
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_diffrn_ambient_temperature      293(2)
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_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
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_diffrn_reflns_av_R_equivalents  0.0258
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_diffrn_reflns_Laue_measured_fraction_full 0.973
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_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
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_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1845
_diffrn_reflns_point_group_measured_fraction_full 0.745
_diffrn_reflns_point_group_measured_fraction_max 0.722
_diffrn_reflns_theta_full        67.684
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
;
 Flack x determined using 356 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1343
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0800P)^2^+0.3541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1413
_reflns_Friedel_coverage         0.418
_reflns_Friedel_fraction_full    0.481
_reflns_Friedel_fraction_max     0.459
_reflns_number_gt                1261
_reflns_number_total             1343
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj00995a6.cif
_cod_data_source_block           2n5
_cod_depositor_comments
'Adding full bibliography for 7063124--7063134.cif.'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7063131
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              88645
_shelx_hkl_checksum              39746