Oxidative functionalization of cyclopentane-1,3-diones: cell imaging studies of diphenothiazine derivatives.
Dubey, Sapana; Trivedi, Pragya; Sau, Madan; Mandal, Sukanya; Roy, Shreya; Rout, Subhrakanta; Das, Subhojit; Sahoo, Gokarneswar; Bonne, Damien; Das, Tapas; Organic & biomolecular chemistry 23 (2025) 8672–8677; doi:10.1039/d5ob01082a

data_7160697
_publ_section_title
;
 Oxidative functionalization of cyclopentane-1,3-diones: cell imaging
 studies of diphenothiazine derivatives.
;
_journal_issue                   38
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              8672
_journal_page_last               8677
_journal_paper_doi               10.1039/d5ob01082a
_journal_volume                  23
_journal_year                    2025
_chemical_formula_sum            'C25 H18 N2 S2'
_chemical_formula_weight         410.55
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_space_group_name_Hall           '-P 2ybc'
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_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-07-15 deposited with the CCDC.	2025-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.783(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   15.6337(15)
_cell_length_c                   12.8651(11)
_cell_measurement_reflns_used    2961
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_cell_measurement_theta_max      25.9530
_cell_measurement_theta_min      3.1300
_cell_volume                     2077.3(3)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      297(2)
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
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_diffrn_reflns_av_unetI/netI     0.0699
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_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.148
_diffrn_reflns_theta_min         1.972
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       'NEEDLE SHAPE'
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0591
_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^)+(0.0401P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1211
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2503
_reflns_number_total             4881
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ob01082a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7160697--7160698.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7160697
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              8688