A turn-on benzothiazole-based fluorescent probe for rapid cysteine detection in living cells
Wang, Kaimin; Dong, Jianning; Sun, Leilei; Tu, Yayi; Pu, Shouzhi; Fan, Congbin; New Journal of Chemistry 49 (2025) 1718–1724; doi:10.1039/D4NJ04650A

data_7063602
_publ_section_title
;
 A turn-on benzothiazole-based fluorescent probe for rapid cysteine
 detection in living cells
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1718
_journal_page_last               1724
_journal_paper_doi               10.1039/D4NJ04650A
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C24 H20 N4 O3 S'
_chemical_formula_sum            'C24 H20 N4 O3 S'
_chemical_formula_weight         444.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-16
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-24 deposited with the CCDC.	2024-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.1180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.0907(4)
_cell_length_b                   9.4161(2)
_cell_length_c                   11.6444(2)
_cell_measurement_reflns_used    7141
_cell_measurement_temperature    303.00
_cell_measurement_theta_max      68.615
_cell_measurement_theta_min      4.387
_cell_volume                     2210.04(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      303.00
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9568
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        66.572
_diffrn_reflns_theta_max         66.572
_diffrn_reflns_theta_min         5.184
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.583
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5950
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1161 before and 0.0453 after correction.
The Ratio of minimum to maximum transmission is 0.7901.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Flack x determined using 1696 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.346(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3752
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0865P)^2^+0.5093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1194
_reflns_Friedel_coverage         0.960
_reflns_Friedel_fraction_full    0.947
_reflns_Friedel_fraction_max     0.947
_reflns_number_gt                3616
_reflns_number_total             3752
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj04650a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7063602--7063603.cif.'
_cod_database_code               7063602
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.743
_shelx_estimated_absorpt_t_min   0.743
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00T(H00d,H00e), C00V(H00h,H00i)
2.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00B(H00B), C00F(H00F), C00G(H00G), C00J(H00J), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00U(H00U), C00W(H00W)
2.c X=CH2 refined with riding coordinates:
 C00S(H00a,H00c)
;
_shelx_res_checksum              30550
_shelx_hkl_checksum              99200
_olex2_submission_special_instructions 'No special instructions were received'