Julolidine-based small molecular probes for fluorescence imaging of RNA in live cells.
Mondal, Iswar Chandra; Rawat, Priya; Galkin, Maksym; Deka, Snata; Karmakar, Anirban; Mondal, Prosenjit; Ghosh, Subrata; Organic & biomolecular chemistry 21 (2023) 7831–7840; doi:10.1039/d3ob01314f

data_7159570
_publ_section_title
;
 Julolidine-based small molecular probes for fluorescence imaging of RNA
 in live cells.
;
_journal_issue                   38
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              7831
_journal_page_last               7840
_journal_paper_doi               10.1039/d3ob01314f
_journal_volume                  21
_journal_year                    2023
_chemical_formula_sum            'C22 H23 I N2 Se'
_chemical_formula_weight         521.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2023-05-06 deposited with the CCDC.	2023-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                82.510(6)
_cell_angle_beta                 83.524(7)
_cell_angle_gamma                69.585(9)
_cell_formula_units_Z            4
_cell_length_a                   7.7599(8)
_cell_length_b                   11.1126(9)
_cell_length_c                   24.7491(14)
_cell_measurement_reflns_used    4421
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.8240
_cell_measurement_theta_min      4.2770
_cell_volume                     1977.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11736
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.990
_diffrn_reflns_theta_min         3.612
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    14.872
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.145
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.254
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0899P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1420
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5841
_reflns_number_total             6908
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ob01314f2.cif
_cod_data_source_block           SEZ-JLD
_cod_depositor_comments
;
          Adding full bibliography for 7159570.cif.

2024-11-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C44 H46 I2 N4 Se2'
_cod_original_formula_weight         1042.57
_cod_original_formula_units_Z            2
_cod_database_code               7159570
_shelx_estimated_absorpt_t_min   0.119
_shelx_estimated_absorpt_t_max   0.422
_shelxl_version_number           2014/6
_shelx_res_checksum              60294