Phosphine-Mediated Three-Component Bioconjugation of Amino- and Azidosaccharides in Ionic Liquids
Ohata, Jun; Hall, Yvonne D. D.; Uzoewulu, Chiamaka; Nizam, Zeinab M.; Ishizawa, Seiya; El-Shaffey, Hisham; Chemical Communications  (2022) –; doi:10.1039/D2CC04013A

data_7130556
_publ_section_title
;
 Phosphine-Mediated Three-Component Bioconjugation of Amino- and
 Azidosaccharides in Ionic Liquids
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04013A
_journal_year                    2022
_chemical_formula_moiety         'C35 H24 N2 O1'
_chemical_formula_sum            'C35 H24 N2 O'
_chemical_formula_weight         488.59
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2022-03-04
_audit_creation_method           CRYSTALS_ver_14.61_build_6236
_audit_update_record
;
2022-04-29 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.825(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.8398(12)
_cell_length_b                   4.60330(10)
_cell_length_c                   15.1676(5)
_cell_measurement_reflns_used    8528
_cell_measurement_temperature    100
_cell_measurement_theta_max      66
_cell_measurement_theta_min      3
_cell_volume                     2306.42(12)
_computing_cell_refinement       'Apex4 (Bruker AXS, 2006)'
_computing_data_collection       'Apex4 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex4 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex4'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.086
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17530
_diffrn_reflns_theta_full        65.223
_diffrn_reflns_theta_max         66.554
_diffrn_reflns_theta_min         2.675
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0249
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2020
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.0002153
_refine_ls_shift/su_mean         0.0000314
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.12P)^2^ + 2.17P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1829
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.1829
_reflns_limit_h_max              38
_reflns_limit_h_min              -42
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                1528
_reflns_number_total             2025
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.17
_oxford_diffrn_Wilson_scale      64.35
_oxford_refine_ls_r_factor_ref   0.0792
_oxford_refine_ls_scale          0.12711(17)
_oxford_reflns_number_all        2020
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'cu_H2_15_2A_0m in C2/c'
_cod_data_source_file            d2cc04013a2.cif
_cod_data_source_block           C35H24N2O1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' 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 
;
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C35 H24 N2 O1'
_cod_database_code               7130556