Visible-light-responsive indoleazopyrazole photoswitches: dual enhancement of redshift and half-life by ester modification at the <i>ortho</i> position.
Yu, Xuanchi; Zhang, Chenyu; Dong, Dongfang; Liu, Bing; Wang, Dali; Li, Tao; Chemical science 16 (2025) 15620–15627; doi:10.1039/d5sc03275j

data_1575170
_publ_section_title
;
 Visible-light-responsive indoleazopyrazole photoswitches: dual
 enhancement of redshift and half-life by ester modification at the
 <i>ortho</i> position.
;
_journal_issue                   34
_journal_name_full               'Chemical science'
_journal_page_first              15620
_journal_page_last               15627
_journal_paper_doi               10.1039/d5sc03275j
_journal_volume                  16
_journal_year                    2025
_chemical_absolute_configuration ad
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_audit_update_record
;
2025-02-17 deposited with the CCDC.	2025-07-21 downloaded from the CCDC.
;
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_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
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_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_theta_full        67.684
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       block
_exptl_crystal_F_000             504
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_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.4(6)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         4743
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0107P)^2^+1.7437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1025
_reflns_Friedel_coverage         0.839
_reflns_Friedel_fraction_full    0.968
_reflns_Friedel_fraction_max     0.881
_reflns_number_gt                4434
_reflns_number_total             4743
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc03275j2.cif
_cod_data_source_block           t_CCDC2
_cod_depositor_comments
'Adding full bibliography for 1575168--1575171.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1575170
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.888
_shelx_estimated_absorpt_t_max   0.912
_shelx_res_checksum              1766