Enzyme-Inspired Lysine-Modified Carbon Quantum Dots Performing Carbonylation Using Urea and a Cascade Reaction for Synthesizing 2-Benzoxazolinone
Hasani, Morteza; Kalhor, Hamid R.; ACS Catalysis  (2021) 10778–10788; doi:10.1021/acscatal.1c01276

data_4518963
_publ_section_title
;
 Enzyme-Inspired Lysine-Modified Carbon Quantum Dots Performing
 Carbonylation Using Urea and a Cascade Reaction for Synthesizing
 2-Benzoxazolinone
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              10778
_journal_page_last               10788
_journal_paper_doi               10.1021/acscatal.1c01276
_journal_year                    2021
_chemical_formula_moiety         'C7 H5 N O2'
_chemical_formula_sum            'C7 H5 N O2'
_chemical_formula_weight         135.12
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.4456(13)
_cell_length_b                   6.653(4)
_cell_length_c                   21.0100(9)
_cell_measurement_reflns_used    2215
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.76
_cell_volume                     621.4(4)
_computing_cell_refinement       'automar Data Processing Suite'
_computing_data_collection       'automar Data Processing Suite'
_computing_data_reduction        'automar Data Processing Suite'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL, PLATON (Spek, 2009)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'MAR345 Diffractometer'
_diffrn_measurement_method       '\f scan'
_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  0.0710
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.884
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4094
_diffrn_reflns_point_group_measured_fraction_full 0.898
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.879
_diffrn_reflns_theta_min         1.939
_diffrn_standards_decay_%        0.
_diffrn_standards_interval_count 0.
_diffrn_standards_interval_time  0.
_diffrn_standards_number         0.
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.993
_exptl_absorpt_correction_type   multi-scans
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       needle
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.107
_refine_diff_density_min         -0.127
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -1(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0431P)^2^+0.0832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1012
_reflns_Friedel_coverage         0.626
_reflns_Friedel_fraction_full    0.920
_reflns_Friedel_fraction_max     0.904
_reflns_number_gt                1046
_reflns_number_total             1081
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs1c01276_si_002.cif
_cod_data_source_block           compound
_cod_database_code               4518963
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.987
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              73778
_shelx_hkl_checksum              41988